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: -407.212556461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4235 -0.3322 0.0001 3.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5626 -84.3314 -97.9591 1.3289 0.0000 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -407.212515102 Eh
Zero-point correction 0.136000 Eh
Thermal correction to Energy 0.148145 Eh
Thermal correction to Enthalpy 0.149089 Eh
Thermal correction to Gibbs Free Energy 0.095101 Eh
Sum of electronic and zero-point Energies -407.076515 Eh
Sum of electronic and thermal Energies -407.064370 Eh
Sum of electronic and thermal Enthalpies -407.063426 Eh
Sum of electronic and thermal Free Energies -407.117414 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4156 2.4501 0.0001 3.4407

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3308 -82.7024 -97.9568 -1.8968 -0.0006 0.0009

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