GENERAL INFO

Title: 000138769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 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: -420.220685317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4502 -1.2999 0.0000 1.3756

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.6537 -28.0742 -28.0010 -0.3910 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -420.220681578 Eh
Zero-point correction 0.061870 Eh
Thermal correction to Energy 0.065745 Eh
Thermal correction to Enthalpy 0.066689 Eh
Thermal correction to Gibbs Free Energy 0.035925 Eh
Sum of electronic and zero-point Energies -420.158812 Eh
Sum of electronic and thermal Energies -420.154937 Eh
Sum of electronic and thermal Enthalpies -420.153992 Eh
Sum of electronic and thermal Free Energies -420.184757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5036 1.2800 0.0000 1.3756

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.7065 -27.7727 -28.0010 -0.4977 0.0000 0.0000

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