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: -609.505722964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0372 3.6478 -1.6611 4.1402

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9296 -84.2825 -73.6922 -2.6605 -5.3292 -0.3338

JOB |

Energies

Energy Value Units
SCF Done: -609.505732804 Eh
Zero-point correction 0.212798 Eh
Thermal correction to Energy 0.227024 Eh
Thermal correction to Enthalpy 0.227968 Eh
Thermal correction to Gibbs Free Energy 0.169264 Eh
Sum of electronic and zero-point Energies -609.292935 Eh
Sum of electronic and thermal Energies -609.278709 Eh
Sum of electronic and thermal Enthalpies -609.277765 Eh
Sum of electronic and thermal Free Energies -609.336469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9966 -3.9917 0.4635 4.1402

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1445 -83.1766 -74.8082 0.8003 5.9677 -3.3928

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