ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1183.47121182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7119 -1.7533 -1.2893 12.8968

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7443 -131.8131 -154.8244 1.1948 -6.1259 -16.1118

JOB |

Energies

Energy Value Units
SCF Done: -1183.47117412 Eh
Zero-point correction 0.429592 Eh
Thermal correction to Energy 0.455909 Eh
Thermal correction to Enthalpy 0.456853 Eh
Thermal correction to Gibbs Free Energy 0.368613 Eh
Sum of electronic and zero-point Energies -1183.041582 Eh
Sum of electronic and thermal Energies -1183.015265 Eh
Sum of electronic and thermal Enthalpies -1183.014321 Eh
Sum of electronic and thermal Free Energies -1183.102561 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7123 11.7247 2.5307 12.1163

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2900 -100.6410 -160.5225 6.7047 10.2323 4.6313

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