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: -991.017819839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8097 1.1520 0.6983 2.2561

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0689 -79.7323 -97.4240 14.6036 -4.5770 -5.0438

JOB |

Energies

Energy Value Units
SCF Done: -991.017829097 Eh
Zero-point correction 0.277533 Eh
Thermal correction to Energy 0.296249 Eh
Thermal correction to Enthalpy 0.297193 Eh
Thermal correction to Gibbs Free Energy 0.227126 Eh
Sum of electronic and zero-point Energies -990.740296 Eh
Sum of electronic and thermal Energies -990.721580 Eh
Sum of electronic and thermal Enthalpies -990.720636 Eh
Sum of electronic and thermal Free Energies -990.790703 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8980 -1.0101 0.6842 2.2563

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4947 -77.4626 -97.2339 13.2921 4.3739 5.5392

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