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: -368.062439359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2309 -0.9004 -0.0193 1.5253

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8313 -55.4167 -55.7264 5.8676 -0.2197 -0.9386

JOB |

Energies

Energy Value Units
SCF Done: -368.062419462 Eh
Zero-point correction 0.215914 Eh
Thermal correction to Energy 0.224853 Eh
Thermal correction to Enthalpy 0.225798 Eh
Thermal correction to Gibbs Free Energy 0.182305 Eh
Sum of electronic and zero-point Energies -367.846506 Eh
Sum of electronic and thermal Energies -367.837566 Eh
Sum of electronic and thermal Enthalpies -367.836622 Eh
Sum of electronic and thermal Free Energies -367.880115 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2150 0.9215 0.0330 1.5253

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5901 -55.5800 -55.7719 -5.9752 0.1512 -0.8763

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