GENERAL INFO

Title: 000136382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 7 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: -421.429850792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4992 0.2858 0.0000 1.5262

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8910 -28.0180 -27.5395 1.5565 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -421.429838535 Eh
Zero-point correction 0.081435 Eh
Thermal correction to Energy 0.086319 Eh
Thermal correction to Enthalpy 0.087263 Eh
Thermal correction to Gibbs Free Energy 0.054477 Eh
Sum of electronic and zero-point Energies -421.348404 Eh
Sum of electronic and thermal Energies -421.343520 Eh
Sum of electronic and thermal Enthalpies -421.342575 Eh
Sum of electronic and thermal Free Energies -421.375361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4764 -0.3864 0.0000 1.5262

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6679 -28.3134 -27.5394 -1.8618 0.0000 0.0000

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