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: -1671.08075353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8004 -2.5829 1.8824 3.6682

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3937 -190.6700 -180.0651 -4.4337 -1.3751 -7.7894

JOB |

Energies

Energy Value Units
SCF Done: -1671.08076722 Eh
Zero-point correction 0.471457 Eh
Thermal correction to Energy 0.500182 Eh
Thermal correction to Enthalpy 0.501126 Eh
Thermal correction to Gibbs Free Energy 0.408799 Eh
Sum of electronic and zero-point Energies -1670.609310 Eh
Sum of electronic and thermal Energies -1670.580585 Eh
Sum of electronic and thermal Enthalpies -1670.579641 Eh
Sum of electronic and thermal Free Energies -1670.671969 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9167 -2.5869 1.7583 3.6684

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8963 -188.9743 -180.3716 -3.9216 -2.2603 -8.5035

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