GENERAL INFO

Title: 000114491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94111
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: -726.363790009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0628 -4.1581 -0.6060 4.3344

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8804 -84.0184 -91.7718 -4.2003 -6.7501 -0.9988

JOB |

Energies

Energy Value Units
SCF Done: -726.363792344 Eh
Zero-point correction 0.207685 Eh
Thermal correction to Energy 0.222377 Eh
Thermal correction to Enthalpy 0.223321 Eh
Thermal correction to Gibbs Free Energy 0.164832 Eh
Sum of electronic and zero-point Energies -726.156108 Eh
Sum of electronic and thermal Energies -726.141416 Eh
Sum of electronic and thermal Enthalpies -726.140471 Eh
Sum of electronic and thermal Free Energies -726.198961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0485 3.7924 -1.8172 4.3341

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3893 -83.8917 -92.3410 -1.6848 7.2477 -0.9912

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