GENERAL INFO

Title: 000165201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -1067.87606013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4530 4.9651 0.7850 5.0471

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4702 -113.3720 -104.1056 -0.8289 0.3545 2.3593

JOB |

Energies

Energy Value Units
SCF Done: -1067.87604642 Eh
Zero-point correction 0.207947 Eh
Thermal correction to Energy 0.222343 Eh
Thermal correction to Enthalpy 0.223287 Eh
Thermal correction to Gibbs Free Energy 0.165317 Eh
Sum of electronic and zero-point Energies -1067.668099 Eh
Sum of electronic and thermal Energies -1067.653704 Eh
Sum of electronic and thermal Enthalpies -1067.652760 Eh
Sum of electronic and thermal Free Energies -1067.710730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4901 -4.8511 1.3035 5.0470

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5104 -113.8790 -104.0327 -0.6756 -0.8803 -0.6487

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