GENERAL INFO

Title: 000111437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 O 4
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: -726.315351557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7032 -3.4801 0.3850 3.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6826 -77.7634 -96.0262 -2.3720 -7.2788 -4.6657

JOB |

Energies

Energy Value Units
SCF Done: -726.315351499 Eh
Zero-point correction 0.207675 Eh
Thermal correction to Energy 0.222454 Eh
Thermal correction to Enthalpy 0.223398 Eh
Thermal correction to Gibbs Free Energy 0.163662 Eh
Sum of electronic and zero-point Energies -726.107677 Eh
Sum of electronic and thermal Energies -726.092898 Eh
Sum of electronic and thermal Enthalpies -726.091954 Eh
Sum of electronic and thermal Free Energies -726.151690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7310 3.4750 0.2970 3.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0351 -78.8773 -96.4395 -2.1732 6.7970 4.4339

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