GENERAL INFO

Title: SePPh3_svpd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323346
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C18H15PSe
Calculation type: Geometry optimization Minimum
Method(s): RMN15
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -3436.24054368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1611 -2.8743 1.7039 5.3366

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6647 -125.8336 -125.2501 5.3573 -3.1415 0.4777

JOB |

Energies

Energy Value Units
SCF Done: -3436.24054368 Eh
Zero-point correction 0.277086 Eh
Thermal correction to Energy 0.294642 Eh
Thermal correction to Enthalpy 0.295586 Eh
Thermal correction to Gibbs Free Energy 0.227439 Eh
Sum of electronic and zero-point Energies -3435.963457 Eh
Sum of electronic and thermal Energies -3435.945902 Eh
Sum of electronic and thermal Enthalpies -3435.944958 Eh
Sum of electronic and thermal Free Energies -3436.013105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1611 -2.8743 1.7039 5.3366

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6647 -125.8336 -125.2501 5.3573 -3.1415 0.4777

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