ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C3V NOp 6

JOB |

Energies

Energy Value Units
SCF Done: -68.1938803646 Eh
Zero-point correction 0.032169 Eh
Thermal correction to Energy 0.036152 Eh
Thermal correction to Enthalpy 0.037096 Eh
Thermal correction to Gibbs Free Energy 0.008046 Eh
Sum of electronic and zero-point Energies -68.161711 Eh
Sum of electronic and thermal Energies -68.157728 Eh
Sum of electronic and thermal Enthalpies -68.156784 Eh
Sum of electronic and thermal Free Energies -68.185835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 7.3933 7.3933

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.7798 -21.7798 -26.7987 0.0000 0.0000 0.0000

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