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: -989.018307467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4155 2.8638 -2.0639 4.9119

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5152 -81.9604 -88.1850 2.6694 -4.5303 -6.3464

JOB |

Energies

Energy Value Units
SCF Done: -989.018344376 Eh
Zero-point correction 0.175870 Eh
Thermal correction to Energy 0.190400 Eh
Thermal correction to Enthalpy 0.191344 Eh
Thermal correction to Gibbs Free Energy 0.133402 Eh
Sum of electronic and zero-point Energies -988.842474 Eh
Sum of electronic and thermal Energies -988.827944 Eh
Sum of electronic and thermal Enthalpies -988.827000 Eh
Sum of electronic and thermal Free Energies -988.884942 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0184 2.4496 -1.4075 4.9121

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5509 -77.1255 -90.4581 2.6999 -2.0989 -5.4711

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