GENERAL INFO

Title: 000221922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O4
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: -804.880776720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6889 -0.1475 0.4941 0.8605

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3625 -87.8769 -101.2954 -2.1278 7.2070 5.1052

JOB |

Energies

Energy Value Units
SCF Done: -804.880693542 Eh
Zero-point correction 0.263466 Eh
Thermal correction to Energy 0.281837 Eh
Thermal correction to Enthalpy 0.282781 Eh
Thermal correction to Gibbs Free Energy 0.212952 Eh
Sum of electronic and zero-point Energies -804.617227 Eh
Sum of electronic and thermal Energies -804.598857 Eh
Sum of electronic and thermal Enthalpies -804.597912 Eh
Sum of electronic and thermal Free Energies -804.667742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6513 -0.2686 -0.4941 0.8606

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7539 -87.6066 -100.9314 0.8605 8.0271 -4.1738

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