GENERAL INFO

Title: 000289531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O4
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: -726.390338996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0377 -0.4908 2.8613 3.0830

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8081 -85.8691 -87.6454 -2.1702 6.0708 3.5366

JOB |

Energies

Energy Value Units
SCF Done: -726.390368957 Eh
Zero-point correction 0.209118 Eh
Thermal correction to Energy 0.223698 Eh
Thermal correction to Enthalpy 0.224642 Eh
Thermal correction to Gibbs Free Energy 0.165949 Eh
Sum of electronic and zero-point Energies -726.181251 Eh
Sum of electronic and thermal Energies -726.166671 Eh
Sum of electronic and thermal Enthalpies -726.165727 Eh
Sum of electronic and thermal Free Energies -726.224420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2423 0.6589 2.7435 3.0829

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7076 -86.0783 -86.5696 -2.9914 -6.0671 -3.0516

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