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: -783.579722403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3699 -5.1656 -0.1487 5.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4208 -93.9639 -113.1939 -14.9108 -0.4901 0.3999

JOB |

Energies

Energy Value Units
SCF Done: -783.579720806 Eh
Zero-point correction 0.240975 Eh
Thermal correction to Energy 0.256601 Eh
Thermal correction to Enthalpy 0.257545 Eh
Thermal correction to Gibbs Free Energy 0.196217 Eh
Sum of electronic and zero-point Energies -783.338746 Eh
Sum of electronic and thermal Energies -783.323120 Eh
Sum of electronic and thermal Enthalpies -783.322176 Eh
Sum of electronic and thermal Free Energies -783.383504 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3890 5.1626 -0.0129 5.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3164 -93.9472 -113.2010 -14.5820 0.0838 -0.0055

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