GENERAL INFO

Title: 000076003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109384
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: -727.484713141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2872 -2.0666 1.0893 3.2694

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9957 -81.1279 -85.8742 5.5318 -0.4988 2.1541

JOB |

Energies

Energy Value Units
SCF Done: -727.484726399 Eh
Zero-point correction 0.226864 Eh
Thermal correction to Energy 0.243741 Eh
Thermal correction to Enthalpy 0.244685 Eh
Thermal correction to Gibbs Free Energy 0.178042 Eh
Sum of electronic and zero-point Energies -727.257863 Eh
Sum of electronic and thermal Energies -727.240985 Eh
Sum of electronic and thermal Enthalpies -727.240041 Eh
Sum of electronic and thermal Free Energies -727.306685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0216 -2.9706 -0.9059 3.2693

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9773 -87.9351 -85.8320 -5.4057 -0.0263 -1.4857

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