GENERAL INFO

Title: 000093041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59564
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: -726.347082488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4411 4.0304 -1.0799 5.4085

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7593 -92.0721 -90.8586 4.2260 -1.3043 1.2599

JOB |

Energies

Energy Value Units
SCF Done: -726.347088829 Eh
Zero-point correction 0.205836 Eh
Thermal correction to Energy 0.220825 Eh
Thermal correction to Enthalpy 0.221769 Eh
Thermal correction to Gibbs Free Energy 0.163290 Eh
Sum of electronic and zero-point Energies -726.141253 Eh
Sum of electronic and thermal Energies -726.126264 Eh
Sum of electronic and thermal Enthalpies -726.125320 Eh
Sum of electronic and thermal Free Energies -726.183799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2604 -4.3136 0.1144 5.4084

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3499 -91.5111 -90.2353 6.4570 -0.5369 -1.4456

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