GENERAL INFO

Title: 000144866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 P 2
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: -915.382039756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0010 2.0167 2.0167

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8148 -55.9642 -69.1959 0.0000 0.0000 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -915.382039757 Eh
Zero-point correction 0.111352 Eh
Thermal correction to Energy 0.118835 Eh
Thermal correction to Enthalpy 0.119779 Eh
Thermal correction to Gibbs Free Energy 0.078654 Eh
Sum of electronic and zero-point Energies -915.270688 Eh
Sum of electronic and thermal Energies -915.263205 Eh
Sum of electronic and thermal Enthalpies -915.262261 Eh
Sum of electronic and thermal Free Energies -915.303386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0010 2.0167 2.0167

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8148 -55.9642 -69.3163 0.0002 -0.0001 -0.0012

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