GENERAL INFO

Title: 000178651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104457
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: -726.349019682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8721 -2.1202 1.7171 3.3089

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9736 -95.0051 -83.0846 14.5274 -1.4244 -1.7620

JOB |

Energies

Energy Value Units
SCF Done: -726.348969510 Eh
Zero-point correction 0.208831 Eh
Thermal correction to Energy 0.223525 Eh
Thermal correction to Enthalpy 0.224469 Eh
Thermal correction to Gibbs Free Energy 0.167123 Eh
Sum of electronic and zero-point Energies -726.140138 Eh
Sum of electronic and thermal Energies -726.125445 Eh
Sum of electronic and thermal Enthalpies -726.124501 Eh
Sum of electronic and thermal Free Energies -726.181846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1288 1.7431 1.8379 3.3088

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4757 -89.7232 -83.5498 14.2151 2.0314 0.8545

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