GENERAL INFO

Title: 000067112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -727.538108506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0412 -3.1141 -1.9309 4.1943

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7738 -87.4396 -85.6672 -2.3879 4.0947 -1.6002

JOB |

Energies

Energy Value Units
SCF Done: -727.538108871 Eh
Zero-point correction 0.230259 Eh
Thermal correction to Energy 0.246162 Eh
Thermal correction to Enthalpy 0.247106 Eh
Thermal correction to Gibbs Free Energy 0.184455 Eh
Sum of electronic and zero-point Energies -727.307850 Eh
Sum of electronic and thermal Energies -727.291947 Eh
Sum of electronic and thermal Enthalpies -727.291003 Eh
Sum of electronic and thermal Free Energies -727.353654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2567 -3.1968 1.5102 4.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1284 -86.6835 -86.3863 2.0371 3.3775 1.5223

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