GENERAL INFO

Title: 000107228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 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: -813.958921959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0124 -0.0614 -1.1952 1.1968

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4534 -92.4282 -96.4797 -0.0072 -0.0668 -0.1854

JOB |

Energies

Energy Value Units
SCF Done: -813.958783236 Eh
Zero-point correction 0.361281 Eh
Thermal correction to Energy 0.380616 Eh
Thermal correction to Enthalpy 0.381560 Eh
Thermal correction to Gibbs Free Energy 0.312043 Eh
Sum of electronic and zero-point Energies -813.597502 Eh
Sum of electronic and thermal Energies -813.578168 Eh
Sum of electronic and thermal Enthalpies -813.577223 Eh
Sum of electronic and thermal Free Energies -813.646740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0066 -0.0171 -1.1968 1.1969

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4543 -92.4201 -96.3734 0.0021 -0.0290 -0.0197

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