GENERAL INFO

Title: 000298996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188422
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: -803.667190858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5892 -0.2981 -0.5566 1.7100

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9792 -85.1151 -105.2114 -3.7609 -2.5278 -3.1463

JOB |

Energies

Energy Value Units
SCF Done: -803.667190276 Eh
Zero-point correction 0.240160 Eh
Thermal correction to Energy 0.257345 Eh
Thermal correction to Enthalpy 0.258289 Eh
Thermal correction to Gibbs Free Energy 0.193548 Eh
Sum of electronic and zero-point Energies -803.427030 Eh
Sum of electronic and thermal Energies -803.409846 Eh
Sum of electronic and thermal Enthalpies -803.408901 Eh
Sum of electronic and thermal Free Energies -803.473642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5818 0.3011 -0.5750 1.7098

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2541 -84.9574 -105.5131 -3.4289 2.6783 1.3998

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