GENERAL INFO

Title: 000143550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77865
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: -420.200801619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7091 -0.0281 0.8951 1.1423

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.5225 -24.7428 -29.7990 0.2151 -2.6457 -0.6483

JOB |

Energies

Energy Value Units
SCF Done: -420.200801567 Eh
Zero-point correction 0.057909 Eh
Thermal correction to Energy 0.062412 Eh
Thermal correction to Enthalpy 0.063356 Eh
Thermal correction to Gibbs Free Energy 0.031484 Eh
Sum of electronic and zero-point Energies -420.142893 Eh
Sum of electronic and thermal Energies -420.138389 Eh
Sum of electronic and thermal Enthalpies -420.137445 Eh
Sum of electronic and thermal Free Energies -420.169318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6948 0.1669 0.8912 1.1423

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.8235 -24.6483 -30.0320 0.5307 2.1513 -0.2073

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