GENERAL INFO

Title: 000013199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -577.242618371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1892 0.0001 -1.0438 1.5823

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8228 -52.1897 -53.8026 -0.0004 3.6398 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -577.242621140 Eh
Zero-point correction 0.173947 Eh
Thermal correction to Energy 0.181857 Eh
Thermal correction to Enthalpy 0.182801 Eh
Thermal correction to Gibbs Free Energy 0.141857 Eh
Sum of electronic and zero-point Energies -577.068674 Eh
Sum of electronic and thermal Energies -577.060764 Eh
Sum of electronic and thermal Enthalpies -577.059820 Eh
Sum of electronic and thermal Free Energies -577.100764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1855 0.0000 1.0479 1.5823

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9073 -52.1897 -53.8266 0.0000 3.2561 0.0000

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