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: -802.505598008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3127 1.8563 -3.3178 4.0220

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7429 -92.7879 -93.7700 -13.4902 -0.7419 9.0177

JOB |

Energies

Energy Value Units
SCF Done: -802.505583311 Eh
Zero-point correction 0.303343 Eh
Thermal correction to Energy 0.322939 Eh
Thermal correction to Enthalpy 0.323883 Eh
Thermal correction to Gibbs Free Energy 0.251485 Eh
Sum of electronic and zero-point Energies -802.202240 Eh
Sum of electronic and thermal Energies -802.182645 Eh
Sum of electronic and thermal Enthalpies -802.181700 Eh
Sum of electronic and thermal Free Energies -802.254099 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9153 1.4588 -3.2216 4.0218

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8355 -98.9765 -93.7326 -12.2936 -2.8597 9.6735

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