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: -1257.83898953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9407 -1.8942 -5.7245 6.3344

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4625 -132.0522 -127.6837 9.8556 -0.0909 10.5001

JOB |

Energies

Energy Value Units
SCF Done: -1257.83894402 Eh
Zero-point correction 0.277405 Eh
Thermal correction to Energy 0.297098 Eh
Thermal correction to Enthalpy 0.298042 Eh
Thermal correction to Gibbs Free Energy 0.226575 Eh
Sum of electronic and zero-point Energies -1257.561539 Eh
Sum of electronic and thermal Energies -1257.541847 Eh
Sum of electronic and thermal Enthalpies -1257.540902 Eh
Sum of electronic and thermal Free Energies -1257.612369 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8105 2.1393 -5.2580 6.3343

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3256 -117.2468 -131.9599 17.9513 6.4693 -9.0675

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