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: -1076.66701825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9756 -3.5951 0.9939 5.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4326 -102.3833 -116.1261 -2.6066 -8.8579 1.3811

JOB |

Energies

Energy Value Units
SCF Done: -1076.66707124 Eh
Zero-point correction 0.161831 Eh
Thermal correction to Energy 0.177110 Eh
Thermal correction to Enthalpy 0.178054 Eh
Thermal correction to Gibbs Free Energy 0.118506 Eh
Sum of electronic and zero-point Energies -1076.505240 Eh
Sum of electronic and thermal Energies -1076.489962 Eh
Sum of electronic and thermal Enthalpies -1076.489017 Eh
Sum of electronic and thermal Free Energies -1076.548565 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4719 4.6989 1.2343 5.4510

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5834 -95.0965 -116.7505 -1.9261 8.0295 -3.1107

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