GENERAL INFO

Title: 000099401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 27 O 1 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: -927.150062746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2447 -2.7654 -3.8880 4.7774

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8230 -102.7915 -112.9077 0.4313 0.9468 -7.6871

JOB |

Energies

Energy Value Units
SCF Done: -927.150003180 Eh
Zero-point correction 0.375041 Eh
Thermal correction to Energy 0.393281 Eh
Thermal correction to Enthalpy 0.394225 Eh
Thermal correction to Gibbs Free Energy 0.327286 Eh
Sum of electronic and zero-point Energies -926.774962 Eh
Sum of electronic and thermal Energies -926.756723 Eh
Sum of electronic and thermal Enthalpies -926.755778 Eh
Sum of electronic and thermal Free Energies -926.822718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6453 2.7098 -3.8814 4.7775

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0971 -102.6361 -112.7716 1.2264 -2.1905 7.4834

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