GENERAL INFO

Title: Rh_ph3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328341
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C14H19PRh
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: -995.372649061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2169 -1.4099 0.0004 2.6273

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6990 -98.9908 -106.9970 2.2081 -0.0016 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -995.372649061 Eh
Zero-point correction 0.297405 Eh
Thermal correction to Energy 0.309708 Eh
Thermal correction to Enthalpy 0.310652 Eh
Thermal correction to Gibbs Free Energy 0.259514 Eh
Sum of electronic and zero-point Energies -995.075244 Eh
Sum of electronic and thermal Energies -995.062941 Eh
Sum of electronic and thermal Enthalpies -995.061997 Eh
Sum of electronic and thermal Free Energies -995.113135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2169 -1.4099 0.0004 2.6272

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6990 -98.9908 -106.9970 2.2081 -0.0016 -0.0001

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