ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -4320.08731113 Eh
Zero-point correction 0.434533 Eh
Thermal correction to Energy 0.472540 Eh
Thermal correction to Enthalpy 0.473484 Eh
Thermal correction to Gibbs Free Energy 0.359723 Eh
Sum of electronic and zero-point Energies -4319.652778 Eh
Sum of electronic and thermal Energies -4319.614771 Eh
Sum of electronic and thermal Enthalpies -4319.613827 Eh
Sum of electronic and thermal Free Energies -4319.727588 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9055 1.1037 -0.8910 8.0317

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.2349 -224.0656 -219.3112 -3.9472 -12.5192 -7.6139

JOB |

Energies

Energy Value Units
SCF Done: -4320.08731113 Eh
Zero-point correction 0.434533 Eh
Thermal correction to Energy 0.472540 Eh
Thermal correction to Enthalpy 0.473484 Eh
Thermal correction to Gibbs Free Energy 0.359723 Eh
Sum of electronic and zero-point Energies -4319.652778 Eh
Sum of electronic and thermal Energies -4319.614771 Eh
Sum of electronic and thermal Enthalpies -4319.613827 Eh
Sum of electronic and thermal Free Energies -4319.727588 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9055 1.1037 -0.8910 8.0317

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.2349 -224.0657 -219.3112 -3.9472 -12.5192 -7.6139

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