GENERAL INFO

Title: 000229848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O4
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: -803.627467303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1953 6.6712 -1.6503 7.2144

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6388 -106.1886 -95.1338 -25.7833 -6.5088 2.4452

JOB |

Energies

Energy Value Units
SCF Done: -803.627465405 Eh
Zero-point correction 0.242742 Eh
Thermal correction to Energy 0.258915 Eh
Thermal correction to Enthalpy 0.259860 Eh
Thermal correction to Gibbs Free Energy 0.197836 Eh
Sum of electronic and zero-point Energies -803.384723 Eh
Sum of electronic and thermal Energies -803.368550 Eh
Sum of electronic and thermal Enthalpies -803.367606 Eh
Sum of electronic and thermal Free Energies -803.429630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1610 -6.7133 -1.5195 7.2144

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9101 -106.7420 -95.6089 -25.4261 6.6774 -2.6717

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