GENERAL INFO

Title: 000187003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -803.625656210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1761 -4.0873 -1.8122 6.1180

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8822 -96.9781 -102.0813 1.6886 -7.4557 -5.3475

JOB |

Energies

Energy Value Units
SCF Done: -803.625622200 Eh
Zero-point correction 0.241364 Eh
Thermal correction to Energy 0.258064 Eh
Thermal correction to Enthalpy 0.259008 Eh
Thermal correction to Gibbs Free Energy 0.196246 Eh
Sum of electronic and zero-point Energies -803.384259 Eh
Sum of electronic and thermal Energies -803.367558 Eh
Sum of electronic and thermal Enthalpies -803.366614 Eh
Sum of electronic and thermal Free Energies -803.429376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4330 4.1839 0.5274 6.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9133 -100.3232 -98.6873 0.1667 8.0412 -5.2146

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