GENERAL INFO

Title: 000158468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 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: -653.594887971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4629 0.1778 0.2122 0.5393

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2669 -57.0051 -61.3362 -0.3008 2.5050 -0.2829

JOB |

Energies

Energy Value Units
SCF Done: -653.594852483 Eh
Zero-point correction 0.199494 Eh
Thermal correction to Energy 0.211903 Eh
Thermal correction to Enthalpy 0.212847 Eh
Thermal correction to Gibbs Free Energy 0.159201 Eh
Sum of electronic and zero-point Energies -653.395359 Eh
Sum of electronic and thermal Energies -653.382949 Eh
Sum of electronic and thermal Enthalpies -653.382005 Eh
Sum of electronic and thermal Free Energies -653.435652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4903 -0.0338 -0.2228 0.5396

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3207 -57.0369 -61.3638 -0.3380 -2.4349 0.6533

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