GENERAL INFO

Title: 000226327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O3
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: -652.321731678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5162 -1.5779 0.0589 1.6612

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8397 -68.3701 -85.0113 4.7748 0.7661 1.1336

JOB |

Energies

Energy Value Units
SCF Done: -652.321697803 Eh
Zero-point correction 0.224619 Eh
Thermal correction to Energy 0.239623 Eh
Thermal correction to Enthalpy 0.240567 Eh
Thermal correction to Gibbs Free Energy 0.181475 Eh
Sum of electronic and zero-point Energies -652.097079 Eh
Sum of electronic and thermal Energies -652.082075 Eh
Sum of electronic and thermal Enthalpies -652.081131 Eh
Sum of electronic and thermal Free Energies -652.140222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6173 -0.3482 0.1571 1.6618

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3174 -78.8527 -84.2014 -1.5345 3.9575 0.2349

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