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: -1264.95878856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4860 0.6259 2.8222 3.2503

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6843 -116.6049 -124.0622 8.6943 -4.5813 0.6373

JOB |

Energies

Energy Value Units
SCF Done: -1264.95883191 Eh
Zero-point correction 0.329319 Eh
Thermal correction to Energy 0.349857 Eh
Thermal correction to Enthalpy 0.350801 Eh
Thermal correction to Gibbs Free Energy 0.277668 Eh
Sum of electronic and zero-point Energies -1264.629513 Eh
Sum of electronic and thermal Energies -1264.608975 Eh
Sum of electronic and thermal Enthalpies -1264.608031 Eh
Sum of electronic and thermal Free Energies -1264.681164 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5914 1.0142 -2.6462 3.2502

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0825 -115.7990 -123.8852 -8.1480 -5.4498 0.2027

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