ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -3008.23375861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0557 -2.1787 2.9808 3.8400

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.9049 -359.5673 -289.3384 -10.5712 53.8223 19.6594

JOB |

Energies

Energy Value Units
SCF Done: -3008.23375861 Eh
Zero-point correction 0.432090 Eh
Thermal correction to Energy 0.492096 Eh
Thermal correction to Enthalpy 0.493040 Eh
Thermal correction to Gibbs Free Energy 0.349545 Eh
Sum of electronic and zero-point Energies -3007.801669 Eh
Sum of electronic and thermal Energies -3007.741662 Eh
Sum of electronic and thermal Enthalpies -3007.740718 Eh
Sum of electronic and thermal Free Energies -3007.884213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0557 -2.1786 2.9808 3.8400

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.9052 -359.5671 -289.3384 -10.5712 53.8223 19.6596

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