GENERAL INFO

Title: 000075226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 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: -696.203961030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0170 0.0081 -1.1926 1.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2995 -72.2958 -76.8214 0.0117 0.0658 0.0557

JOB |

Energies

Energy Value Units
SCF Done: -696.203956874 Eh
Zero-point correction 0.279346 Eh
Thermal correction to Energy 0.294576 Eh
Thermal correction to Enthalpy 0.295520 Eh
Thermal correction to Gibbs Free Energy 0.235386 Eh
Sum of electronic and zero-point Energies -695.924611 Eh
Sum of electronic and thermal Energies -695.909381 Eh
Sum of electronic and thermal Enthalpies -695.908437 Eh
Sum of electronic and thermal Free Energies -695.968571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0076 0.0103 1.1927 1.1927

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2917 -72.3022 -76.7528 0.0118 0.0098 -0.0231

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