GENERAL INFO

Title: 000145446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79333
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -420.215830114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4014 -0.9803 0.0000 1.7103

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.2233 -26.9683 -28.0851 1.4329 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -420.215826710 Eh
Zero-point correction 0.060884 Eh
Thermal correction to Energy 0.065208 Eh
Thermal correction to Enthalpy 0.066152 Eh
Thermal correction to Gibbs Free Energy 0.034618 Eh
Sum of electronic and zero-point Energies -420.154943 Eh
Sum of electronic and thermal Energies -420.150619 Eh
Sum of electronic and thermal Enthalpies -420.149675 Eh
Sum of electronic and thermal Free Energies -420.181208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5508 1.6190 0.0000 1.7102

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.8550 -27.4364 -28.0851 0.4177 0.0000 0.0000

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