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: -1986.84695951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4953 3.3677 0.5692 9.1562

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.5061 -194.4036 -210.2480 -17.4510 4.1668 0.9935

JOB |

Energies

Energy Value Units
SCF Done: -1986.84686426 Eh
Zero-point correction 0.457796 Eh
Thermal correction to Energy 0.488466 Eh
Thermal correction to Enthalpy 0.489410 Eh
Thermal correction to Gibbs Free Energy 0.391638 Eh
Sum of electronic and zero-point Energies -1986.389069 Eh
Sum of electronic and thermal Energies -1986.358399 Eh
Sum of electronic and thermal Enthalpies -1986.357454 Eh
Sum of electronic and thermal Free Energies -1986.455226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5501 3.2575 -0.3523 9.1564

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.1544 -193.5326 -209.5216 13.7111 4.6571 2.7097

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