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: -980.123855345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3574 2.2663 2.6386 3.4966

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7396 -133.3315 -147.8414 -17.2104 -7.0726 -1.1278

JOB |

Energies

Energy Value Units
SCF Done: -980.123839748 Eh
Zero-point correction 0.267599 Eh
Thermal correction to Energy 0.288278 Eh
Thermal correction to Enthalpy 0.289223 Eh
Thermal correction to Gibbs Free Energy 0.214750 Eh
Sum of electronic and zero-point Energies -979.856241 Eh
Sum of electronic and thermal Energies -979.835561 Eh
Sum of electronic and thermal Enthalpies -979.834617 Eh
Sum of electronic and thermal Free Energies -979.909090 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5421 2.1200 -2.7270 3.4964

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4518 -127.7152 -148.6396 14.1872 -4.2762 -0.3849

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