GENERAL INFO

Title: 000137886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -729.477691015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6149 -0.1911 -1.5360 1.6656

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9991 -67.6982 -80.4176 -0.0970 -1.0805 -1.6974

JOB |

Energies

Energy Value Units
SCF Done: -729.477659545 Eh
Zero-point correction 0.201081 Eh
Thermal correction to Energy 0.211390 Eh
Thermal correction to Enthalpy 0.212334 Eh
Thermal correction to Gibbs Free Energy 0.164150 Eh
Sum of electronic and zero-point Energies -729.276579 Eh
Sum of electronic and thermal Energies -729.266270 Eh
Sum of electronic and thermal Enthalpies -729.265326 Eh
Sum of electronic and thermal Free Energies -729.313510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5653 0.0746 1.5651 1.6657

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2035 -67.5026 -80.4372 -0.0035 0.9594 -0.6257

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