GENERAL INFO

Title: 000138131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -996.052014567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4773 1.2716 -4.2644 4.4755

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8182 -107.8252 -106.9552 1.8254 -0.0984 3.7995

JOB |

Energies

Energy Value Units
SCF Done: -996.051997731 Eh
Zero-point correction 0.252748 Eh
Thermal correction to Energy 0.269213 Eh
Thermal correction to Enthalpy 0.270157 Eh
Thermal correction to Gibbs Free Energy 0.204531 Eh
Sum of electronic and zero-point Energies -995.799249 Eh
Sum of electronic and thermal Energies -995.782785 Eh
Sum of electronic and thermal Enthalpies -995.781840 Eh
Sum of electronic and thermal Free Energies -995.847467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3463 -1.7905 -4.0871 4.4755

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7607 -108.5162 -105.7985 1.3986 -0.6721 -3.2630

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