GENERAL INFO

Title: 000097573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 O 4 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: -1184.67693894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5128 -0.9842 -3.7858 3.9451

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1735 -105.6999 -123.2612 -7.3194 -9.9952 0.7410

JOB |

Energies

Energy Value Units
SCF Done: -1184.67688295 Eh
Zero-point correction 0.281810 Eh
Thermal correction to Energy 0.301875 Eh
Thermal correction to Enthalpy 0.302820 Eh
Thermal correction to Gibbs Free Energy 0.227840 Eh
Sum of electronic and zero-point Energies -1184.395073 Eh
Sum of electronic and thermal Energies -1184.375008 Eh
Sum of electronic and thermal Enthalpies -1184.374063 Eh
Sum of electronic and thermal Free Energies -1184.449043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6161 1.5694 3.5672 3.9456

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4921 -108.5204 -121.4243 8.3808 8.2693 -1.9707

Report data Creative Commons License
This HTML file Creative Commons License