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: -1617.31629228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9558 0.3055 3.8077 4.2915

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6285 -107.8026 -107.4278 6.3695 6.2664 -2.5499

JOB |

Energies

Energy Value Units
SCF Done: -1617.31633846 Eh
Zero-point correction 0.234396 Eh
Thermal correction to Energy 0.251666 Eh
Thermal correction to Enthalpy 0.252610 Eh
Thermal correction to Gibbs Free Energy 0.187442 Eh
Sum of electronic and zero-point Energies -1617.081943 Eh
Sum of electronic and thermal Energies -1617.064673 Eh
Sum of electronic and thermal Enthalpies -1617.063728 Eh
Sum of electronic and thermal Free Energies -1617.128896 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3076 0.7721 3.5351 4.2917

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7929 -107.3217 -103.8590 8.4428 6.7278 -0.2888

Report data Creative Commons License
This HTML file Creative Commons License