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: -542.765428743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2599 -0.6784 0.3894 1.4830

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6447 -76.6772 -76.1222 -6.5016 -0.3767 -1.9618

JOB |

Energies

Energy Value Units
SCF Done: -542.765423563 Eh
Zero-point correction 0.284830 Eh
Thermal correction to Energy 0.299265 Eh
Thermal correction to Enthalpy 0.300209 Eh
Thermal correction to Gibbs Free Energy 0.242248 Eh
Sum of electronic and zero-point Energies -542.480593 Eh
Sum of electronic and thermal Energies -542.466158 Eh
Sum of electronic and thermal Enthalpies -542.465214 Eh
Sum of electronic and thermal Free Energies -542.523176 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2480 -0.6685 -0.4411 1.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5412 -76.7367 -75.9871 6.5259 0.0886 2.1535

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