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: -1445.97228880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6188 -3.2163 -0.9731 4.2602

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5691 -104.7164 -114.3134 -3.9697 -20.8271 1.0205

JOB |

Energies

Energy Value Units
SCF Done: -1445.97231965 Eh
Zero-point correction 0.194014 Eh
Thermal correction to Energy 0.211911 Eh
Thermal correction to Enthalpy 0.212856 Eh
Thermal correction to Gibbs Free Energy 0.145190 Eh
Sum of electronic and zero-point Energies -1445.778306 Eh
Sum of electronic and thermal Energies -1445.760408 Eh
Sum of electronic and thermal Enthalpies -1445.759464 Eh
Sum of electronic and thermal Free Energies -1445.827129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7190 0.8114 -3.1774 4.2600

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9605 -110.0099 -105.6386 24.1037 -3.4599 -1.0727

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