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: -955.442062694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5495 0.4156 1.6690 3.9443

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1333 -131.0286 -125.3741 11.0522 4.9022 7.1608

JOB |

Energies

Energy Value Units
SCF Done: -955.441975775 Eh
Zero-point correction 0.320933 Eh
Thermal correction to Energy 0.340304 Eh
Thermal correction to Enthalpy 0.341248 Eh
Thermal correction to Gibbs Free Energy 0.270552 Eh
Sum of electronic and zero-point Energies -955.121043 Eh
Sum of electronic and thermal Energies -955.101672 Eh
Sum of electronic and thermal Enthalpies -955.100728 Eh
Sum of electronic and thermal Free Energies -955.171424 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5234 0.6698 1.6420 3.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4062 -136.4588 -120.5519 6.1152 -10.0080 -0.3502

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