GENERAL INFO

Title: 000143774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3 P 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

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: -380.957950328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9372 -0.6344 0.1060 1.1366

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.0949 -19.8640 -21.7969 -1.2171 0.2037 -0.3327

JOB |

Energies

Energy Value Units
SCF Done: -380.957948395 Eh
Zero-point correction 0.032781 Eh
Thermal correction to Energy 0.035905 Eh
Thermal correction to Enthalpy 0.036849 Eh
Thermal correction to Gibbs Free Energy 0.009242 Eh
Sum of electronic and zero-point Energies -380.925167 Eh
Sum of electronic and thermal Energies -380.922043 Eh
Sum of electronic and thermal Enthalpies -380.921099 Eh
Sum of electronic and thermal Free Energies -380.948706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8974 0.6976 0.0001 1.1367

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.5011 -20.0067 -21.8525 1.1015 -0.0002 -0.0001

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