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: -962.355575497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5607 -1.0692 0.9767 3.8439

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9929 -125.3691 -122.1543 -2.3967 11.4144 -0.7645

JOB |

Energies

Energy Value Units
SCF Done: -962.355626205 Eh
Zero-point correction 0.244042 Eh
Thermal correction to Energy 0.261363 Eh
Thermal correction to Enthalpy 0.262307 Eh
Thermal correction to Gibbs Free Energy 0.198532 Eh
Sum of electronic and zero-point Energies -962.111584 Eh
Sum of electronic and thermal Energies -962.094263 Eh
Sum of electronic and thermal Enthalpies -962.093319 Eh
Sum of electronic and thermal Free Energies -962.157095 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6061 0.6127 -1.1825 3.8442

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9912 -125.4732 -121.2227 -2.1223 -13.1746 0.7289

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