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: -2276.13964375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6480 3.0197 -3.9322 6.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9635 -172.2602 -174.9039 -15.8271 8.9083 2.3869

JOB |

Energies

Energy Value Units
SCF Done: -2276.13959220 Eh
Zero-point correction 0.240000 Eh
Thermal correction to Energy 0.271105 Eh
Thermal correction to Enthalpy 0.272049 Eh
Thermal correction to Gibbs Free Energy 0.174202 Eh
Sum of electronic and zero-point Energies -2275.899593 Eh
Sum of electronic and thermal Energies -2275.868487 Eh
Sum of electronic and thermal Enthalpies -2275.867543 Eh
Sum of electronic and thermal Free Energies -2275.965390 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7576 -2.7161 -4.0484 6.1551

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0771 -174.7419 -174.1132 -13.4719 -9.8202 -2.7174

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