ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group

Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -270.833630550 Eh

Spin

S^2

S**2 before annihilation = 0.7777

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5676 -0.6372 0.0000 0.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2456 -36.8097 -47.1670 1.3300 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -270.833630550 Eh
Zero-point correction 0.113993 Eh
Thermal correction to Energy 0.120127 Eh
Thermal correction to Enthalpy 0.121070 Eh
Thermal correction to Gibbs Free Energy 0.083586 Eh
Sum of electronic and zero-point Energies -270.719637 Eh
Sum of electronic and thermal Energies -270.713504 Eh
Sum of electronic and thermal Enthalpies -270.712560 Eh
Sum of electronic and thermal Free Energies -270.750045 Eh

Spin

S^2

S**2 before annihilation = 0.7777

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5676 -0.6372 0.0000 0.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2456 -36.8097 -47.1670 1.3300 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -269.185066847 Eh

alpha-alpha T2 = 0.5070199116e-01 E2 = -0.1412605572e+00
alpha-beta T2 = 0.2601713560e+00 E2 = -0.8099634364e+00
beta-beta T2 = 0.4338412741e-01 E2 = -0.1223479489e+00
ANorm 0.1163725687e+01
E2 -0.1073571942e+01
EUMP2 -0.27025863878986e+03
Energy Value Units
HF -269.1850668 Eh
MP2 -270.2586388 Eh
MP3 -270.3036639 Eh
MP4D -270.3274235 Eh
MP4DQ -270.2958912 Eh
PUHF -269.2118417 Eh
PMP2-0 -270.2821241 Eh
PMP3-0 -270.3217215 Eh
MP4SDQ -270.308776 Eh
CCSD -270.3166215 Eh
CCSD(T) -270.3757626 Eh

Spin

S^2

S**2 before annihilation = 1.1177

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1515 -0.1327 -0.0000 0.2014

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8270 -36.9943 -47.3011 1.0960 -0.0000 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License