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: -380.597827009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2310 -0.0386 -0.1074 0.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.4995 -34.7391 -34.8045 -0.6987 5.7171 -1.2531

JOB |

Energies

Energy Value Units
SCF Done: -380.604934158 Eh
Zero-point correction 0.095230 Eh
Thermal correction to Energy 0.101753 Eh
Thermal correction to Enthalpy 0.102697 Eh
Thermal correction to Gibbs Free Energy 0.064977 Eh
Sum of electronic and zero-point Energies -380.509704 Eh
Sum of electronic and thermal Energies -380.503182 Eh
Sum of electronic and thermal Enthalpies -380.502237 Eh
Sum of electronic and thermal Free Energies -380.539957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.2736 0.0000 0.2736

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4618 -39.0641 -33.2968 0.0000 -1.1827 -0.0000

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