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: -626.490975276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7229 -1.7677 -0.1759 1.9179

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0510 -88.2117 -74.9887 8.8196 6.3725 -0.7991

JOB |

Energies

Energy Value Units
SCF Done: -626.490979251 Eh
Zero-point correction 0.208834 Eh
Thermal correction to Energy 0.223189 Eh
Thermal correction to Enthalpy 0.224133 Eh
Thermal correction to Gibbs Free Energy 0.165347 Eh
Sum of electronic and zero-point Energies -626.282145 Eh
Sum of electronic and thermal Energies -626.267790 Eh
Sum of electronic and thermal Enthalpies -626.266846 Eh
Sum of electronic and thermal Free Energies -626.325632 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7076 -1.7777 -0.1316 1.9179

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7455 -88.5210 -74.9220 8.4263 6.1991 -0.4996

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