GENERAL INFO

Title: Co_ph3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328340
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C14H19CoP
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2267.15571887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5217 -2.9401 -0.0000 3.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0505 -91.7831 -101.0359 4.8803 0.0001 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2267.15571887 Eh
Zero-point correction 0.296789 Eh
Thermal correction to Energy 0.309121 Eh
Thermal correction to Enthalpy 0.310065 Eh
Thermal correction to Gibbs Free Energy 0.259186 Eh
Sum of electronic and zero-point Energies -2266.858930 Eh
Sum of electronic and thermal Energies -2266.846598 Eh
Sum of electronic and thermal Enthalpies -2266.845654 Eh
Sum of electronic and thermal Free Energies -2266.896533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5217 -2.9401 -0.0000 3.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0505 -91.7831 -101.0359 4.8803 0.0001 -0.0000

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