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: -1522.14372080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4970 0.6936 -1.6687 3.9364

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8920 -90.1139 -91.5943 1.6821 -3.7363 -4.3152

JOB |

Energies

Energy Value Units
SCF Done: -1522.14370875 Eh
Zero-point correction 0.201201 Eh
Thermal correction to Energy 0.214316 Eh
Thermal correction to Enthalpy 0.215260 Eh
Thermal correction to Gibbs Free Energy 0.158731 Eh
Sum of electronic and zero-point Energies -1521.942508 Eh
Sum of electronic and thermal Energies -1521.929393 Eh
Sum of electronic and thermal Enthalpies -1521.928449 Eh
Sum of electronic and thermal Free Energies -1521.984978 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4937 -0.1876 -1.8047 3.9367

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9840 -94.0308 -87.7400 0.1023 -2.4070 -2.8805

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