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: -1914.73316561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0409 -1.4697 -0.0001 1.4703

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7765 -107.4119 -115.1491 7.2770 0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1914.73315882 Eh
Zero-point correction 0.131918 Eh
Thermal correction to Energy 0.144714 Eh
Thermal correction to Enthalpy 0.145658 Eh
Thermal correction to Gibbs Free Energy 0.091477 Eh
Sum of electronic and zero-point Energies -1914.601241 Eh
Sum of electronic and thermal Energies -1914.588445 Eh
Sum of electronic and thermal Enthalpies -1914.587501 Eh
Sum of electronic and thermal Free Energies -1914.641682 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0578 -1.4697 0.0001 1.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7147 -105.6102 -115.1487 -6.7304 0.0002 -0.0002

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