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: -744.273499874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6170 0.1355 0.0455 7.6183

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6322 -87.3608 -100.9005 3.8573 -0.4141 -0.0100

JOB |

Energies

Energy Value Units
SCF Done: -744.273498321 Eh
Zero-point correction 0.213112 Eh
Thermal correction to Energy 0.226869 Eh
Thermal correction to Enthalpy 0.227813 Eh
Thermal correction to Gibbs Free Energy 0.171027 Eh
Sum of electronic and zero-point Energies -744.060386 Eh
Sum of electronic and thermal Energies -744.046630 Eh
Sum of electronic and thermal Enthalpies -744.045685 Eh
Sum of electronic and thermal Free Energies -744.102471 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6162 0.1731 0.0561 7.6184

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3338 -87.3932 -100.8993 3.8716 -0.3956 -0.0182

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