ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -363.564860837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0133 -2.2105 1.4819 2.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3642 -46.7555 -56.7430 -3.6980 3.3839 -1.4498

JOB |

Energies

Energy Value Units
SCF Done: -363.564860837 Eh
Zero-point correction 0.123907 Eh
Thermal correction to Energy 0.130927 Eh
Thermal correction to Enthalpy 0.131871 Eh
Thermal correction to Gibbs Free Energy 0.092805 Eh
Sum of electronic and zero-point Energies -363.440954 Eh
Sum of electronic and thermal Energies -363.433934 Eh
Sum of electronic and thermal Enthalpies -363.432990 Eh
Sum of electronic and thermal Free Energies -363.472056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0133 -2.2105 1.4819 2.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3642 -46.7555 -56.7430 -3.6980 3.3839 -1.4498

JOB |

Energies

Energy Value Units
SCF Done: -361.362417565 Eh

alpha-alpha T2 = 0.7233374805e-01 E2 = -0.1898737182e+00
alpha-beta T2 = 0.3944092654e+00 E2 = -0.1115560696e+01
beta-beta T2 = 0.7233374805e-01 E2 = -0.1898737182e+00
ANorm 0.1240595325e+01
E2 -0.1495308132e+01
EUMP2 -0.36285772569697e+03
Energy Value Units
HF -361.3624176 Eh
MP2 -362.8577257 Eh
MP3 -362.8780833 Eh
MP4D -362.9190924 Eh
MP4DQ -362.8612642 Eh
MP4SDQ -362.8782678 Eh
CCSD -362.8781852 Eh
CCSD(T) -362.9745662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4085 -2.6352 1.4756 3.0477

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2993 -47.9666 -57.5551 -4.8212 3.2918 -1.5261

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