ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1711.77831568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2202 -2.1160 -1.3733 2.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.3642 -180.2551 -216.8566 0.2347 8.0729 -7.9509

JOB |

Energies

Energy Value Units
SCF Done: -1711.77831568 Eh
Zero-point correction 0.588167 Eh
Thermal correction to Energy 0.622002 Eh
Thermal correction to Enthalpy 0.622946 Eh
Thermal correction to Gibbs Free Energy 0.523757 Eh
Sum of electronic and zero-point Energies -1711.190148 Eh
Sum of electronic and thermal Energies -1711.156314 Eh
Sum of electronic and thermal Enthalpies -1711.155370 Eh
Sum of electronic and thermal Free Energies -1711.254559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2201 -2.1160 -1.3733 2.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.3643 -180.2551 -216.8565 0.2347 8.0729 -7.9509

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