GENERAL INFO

Title: 000077636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 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: -918.773217468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3534 0.4582 0.1327 1.4350

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2106 -87.1738 -92.7497 -0.2328 -4.2923 -0.9223

JOB |

Energies

Energy Value Units
SCF Done: -918.773252365 Eh
Zero-point correction 0.220133 Eh
Thermal correction to Energy 0.234575 Eh
Thermal correction to Enthalpy 0.235519 Eh
Thermal correction to Gibbs Free Energy 0.176108 Eh
Sum of electronic and zero-point Energies -918.553120 Eh
Sum of electronic and thermal Energies -918.538678 Eh
Sum of electronic and thermal Enthalpies -918.537733 Eh
Sum of electronic and thermal Free Energies -918.597145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3414 -0.4412 0.2578 1.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1914 -87.2336 -93.4624 -0.2481 3.3788 1.3595

Report data Creative Commons License
This HTML file Creative Commons License