ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1235.44275499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0082 -6.8643 -4.5408 15.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6611 -86.6772 -114.1560 17.6393 9.6210 -7.5440

JOB |

Energies

Energy Value Units
SCF Done: -1235.44268116 Eh
Zero-point correction 0.302187 Eh
Thermal correction to Energy 0.324052 Eh
Thermal correction to Enthalpy 0.324996 Eh
Thermal correction to Gibbs Free Energy 0.246737 Eh
Sum of electronic and zero-point Energies -1235.140494 Eh
Sum of electronic and thermal Energies -1235.118629 Eh
Sum of electronic and thermal Enthalpies -1235.117685 Eh
Sum of electronic and thermal Free Energies -1235.195944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2233 12.6784 2.1994 14.2936

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5486 -70.4211 -113.3251 -12.3762 -6.0329 -9.8580

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