GENERAL INFO

Title: 000082027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 O 3 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: -1069.08128550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1135 -0.3828 1.8021 1.8458

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5739 -92.3108 -101.4866 -0.0300 0.6129 6.4802

JOB |

Energies

Energy Value Units
SCF Done: -1069.08125236 Eh
Zero-point correction 0.227472 Eh
Thermal correction to Energy 0.242910 Eh
Thermal correction to Enthalpy 0.243854 Eh
Thermal correction to Gibbs Free Energy 0.182733 Eh
Sum of electronic and zero-point Energies -1068.853780 Eh
Sum of electronic and thermal Energies -1068.838342 Eh
Sum of electronic and thermal Enthalpies -1068.837398 Eh
Sum of electronic and thermal Free Energies -1068.898520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0097 -0.2329 -1.8309 1.8457

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5015 -91.1648 -102.5631 -0.0306 0.4928 -5.1096

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