GENERAL INFO

Title: 000237206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144677
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: -804.814237180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7830 -1.2984 0.0005 2.2057

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8767 -98.1189 -104.9832 -0.7908 0.0002 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -804.814235407 Eh
Zero-point correction 0.265996 Eh
Thermal correction to Energy 0.280843 Eh
Thermal correction to Enthalpy 0.281787 Eh
Thermal correction to Gibbs Free Energy 0.222972 Eh
Sum of electronic and zero-point Energies -804.548239 Eh
Sum of electronic and thermal Energies -804.533392 Eh
Sum of electronic and thermal Enthalpies -804.532448 Eh
Sum of electronic and thermal Free Energies -804.591264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7705 -1.3153 0.0001 2.2056

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3603 -98.1111 -104.9831 0.8135 -0.0010 -0.0006

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