ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1615.14987665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6124 -0.2290 4.4512 4.4989

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3299 -175.9017 -175.1798 20.3551 -3.7910 5.1466

JOB |

Energies

Energy Value Units
SCF Done: -1615.14987665 Eh
Zero-point correction 0.524602 Eh
Thermal correction to Energy 0.558147 Eh
Thermal correction to Enthalpy 0.559091 Eh
Thermal correction to Gibbs Free Energy 0.459490 Eh
Sum of electronic and zero-point Energies -1614.625274 Eh
Sum of electronic and thermal Energies -1614.591730 Eh
Sum of electronic and thermal Enthalpies -1614.590786 Eh
Sum of electronic and thermal Free Energies -1614.690386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6124 -0.2290 4.4512 4.4989

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3299 -175.9018 -175.1798 20.3551 -3.7910 5.1466

Report data Creative Commons License
This HTML file Creative Commons License