GENERAL INFO

Title: 000066304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -727.306759403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8831 4.4809 0.2061 4.8648

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0175 -69.2456 -68.4679 11.8690 0.5814 0.0581

JOB |

Energies

Energy Value Units
SCF Done: -727.306756671 Eh
Zero-point correction 0.167574 Eh
Thermal correction to Energy 0.178691 Eh
Thermal correction to Enthalpy 0.179635 Eh
Thermal correction to Gibbs Free Energy 0.130490 Eh
Sum of electronic and zero-point Energies -727.139183 Eh
Sum of electronic and thermal Energies -727.128066 Eh
Sum of electronic and thermal Enthalpies -727.127122 Eh
Sum of electronic and thermal Free Energies -727.176267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8667 -4.4925 0.0045 4.8649

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7710 -69.4157 -68.4756 -10.4879 -0.0030 0.0083

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