GENERAL INFO

Title: 000142197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -614.090998298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8411 0.0001 1.2826 1.5338

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9596 -52.9539 -60.8292 0.0003 2.2296 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -614.090998297 Eh
Zero-point correction 0.156984 Eh
Thermal correction to Energy 0.166673 Eh
Thermal correction to Enthalpy 0.167617 Eh
Thermal correction to Gibbs Free Energy 0.122722 Eh
Sum of electronic and zero-point Energies -613.934014 Eh
Sum of electronic and thermal Energies -613.924325 Eh
Sum of electronic and thermal Enthalpies -613.923381 Eh
Sum of electronic and thermal Free Energies -613.968276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8411 0.0001 1.2826 1.5338

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6889 -52.9539 -60.8908 0.0002 2.0434 -0.0005

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