ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -4631.93388279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.6232 -4.1661 1.4549 19.1389

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.9572 -264.8353 -252.4663 -4.2558 -4.2599 -14.9120

JOB |

Energies

Energy Value Units
SCF Done: -4631.93388279 Eh
Zero-point correction 0.526311 Eh
Thermal correction to Energy 0.567074 Eh
Thermal correction to Enthalpy 0.568018 Eh
Thermal correction to Gibbs Free Energy 0.449254 Eh
Sum of electronic and zero-point Energies -4631.407571 Eh
Sum of electronic and thermal Energies -4631.366809 Eh
Sum of electronic and thermal Enthalpies -4631.365865 Eh
Sum of electronic and thermal Free Energies -4631.484629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.6232 -4.1661 1.4549 19.1389

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.9572 -264.8353 -252.4663 -4.2558 -4.2599 -14.9120

Report data Creative Commons License
This HTML file Creative Commons License