GENERAL INFO

Title: 000243007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148062
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: -726.368824768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0534 -1.9457 2.1684 3.0980

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6545 -72.9946 -95.9470 1.9085 -2.1622 4.6985

JOB |

Energies

Energy Value Units
SCF Done: -726.368813951 Eh
Zero-point correction 0.206578 Eh
Thermal correction to Energy 0.222198 Eh
Thermal correction to Enthalpy 0.223142 Eh
Thermal correction to Gibbs Free Energy 0.162413 Eh
Sum of electronic and zero-point Energies -726.162235 Eh
Sum of electronic and thermal Energies -726.146616 Eh
Sum of electronic and thermal Enthalpies -726.145672 Eh
Sum of electronic and thermal Free Energies -726.206401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3713 0.7927 -1.8289 3.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0938 -71.2633 -94.0032 -0.0994 7.9935 0.6088

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