GENERAL INFO

Title: 000100503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81494
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: -726.380003160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1512 -0.2547 -2.6893 2.9364

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5185 -77.6832 -96.2296 -3.8144 -1.7563 1.6929

JOB |

Energies

Energy Value Units
SCF Done: -726.380002384 Eh
Zero-point correction 0.208793 Eh
Thermal correction to Energy 0.223701 Eh
Thermal correction to Enthalpy 0.224645 Eh
Thermal correction to Gibbs Free Energy 0.164412 Eh
Sum of electronic and zero-point Energies -726.171209 Eh
Sum of electronic and thermal Energies -726.156302 Eh
Sum of electronic and thermal Enthalpies -726.155358 Eh
Sum of electronic and thermal Free Energies -726.215591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0952 1.3522 -2.3652 2.9363

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3569 -79.6852 -95.2536 -3.0123 0.0523 5.1567

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