GENERAL INFO

Title: 000249510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153275
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: -652.413945919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1647 -2.1576 2.2243 3.3104

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7034 -80.1432 -83.5372 1.7703 -4.2102 2.4725

JOB |

Energies

Energy Value Units
SCF Done: -652.413897800 Eh
Zero-point correction 0.226699 Eh
Thermal correction to Energy 0.240864 Eh
Thermal correction to Enthalpy 0.241808 Eh
Thermal correction to Gibbs Free Energy 0.184797 Eh
Sum of electronic and zero-point Energies -652.187199 Eh
Sum of electronic and thermal Energies -652.173034 Eh
Sum of electronic and thermal Enthalpies -652.172090 Eh
Sum of electronic and thermal Free Energies -652.229101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4172 -2.3024 -1.9104 3.3105

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4490 -80.5777 -83.5252 -1.4391 -3.0041 -3.0328

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