GENERAL INFO

Title: 000164575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 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: -496.312904839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5581 0.0044 0.6494 0.8563

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3393 -33.5323 -40.9514 -0.0142 -2.6587 -0.0210

JOB |

Energies

Energy Value Units
SCF Done: -496.312905520 Eh
Zero-point correction 0.072741 Eh
Thermal correction to Energy 0.077388 Eh
Thermal correction to Enthalpy 0.078332 Eh
Thermal correction to Gibbs Free Energy 0.045076 Eh
Sum of electronic and zero-point Energies -496.240165 Eh
Sum of electronic and thermal Energies -496.235518 Eh
Sum of electronic and thermal Enthalpies -496.234574 Eh
Sum of electronic and thermal Free Energies -496.267829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5358 0.0000 0.6680 0.8563

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8768 -33.5322 -41.1645 0.0000 -2.2982 -0.0003

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