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: -1541.94356560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4088 -0.1776 2.9328 6.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3720 -91.2443 -115.5164 0.6972 12.9681 -3.8121

JOB |

Energies

Energy Value Units
SCF Done: -1541.94348857 Eh
Zero-point correction 0.262095 Eh
Thermal correction to Energy 0.281268 Eh
Thermal correction to Enthalpy 0.282212 Eh
Thermal correction to Gibbs Free Energy 0.214502 Eh
Sum of electronic and zero-point Energies -1541.681394 Eh
Sum of electronic and thermal Energies -1541.662220 Eh
Sum of electronic and thermal Enthalpies -1541.661276 Eh
Sum of electronic and thermal Free Energies -1541.728987 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3975 2.3231 2.1616 7.1412

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9573 -90.0189 -118.4335 -1.2713 -10.6855 -3.5562

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