GENERAL INFO

Title: 000249794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O3
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: -729.677923783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0886 1.5239 2.6423 3.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3202 -93.3049 -90.2863 2.2521 1.5437 -3.7214

JOB |

Energies

Energy Value Units
SCF Done: -729.677913566 Eh
Zero-point correction 0.259752 Eh
Thermal correction to Energy 0.276053 Eh
Thermal correction to Enthalpy 0.276998 Eh
Thermal correction to Gibbs Free Energy 0.213672 Eh
Sum of electronic and zero-point Energies -729.418161 Eh
Sum of electronic and thermal Energies -729.401860 Eh
Sum of electronic and thermal Enthalpies -729.400916 Eh
Sum of electronic and thermal Free Energies -729.464242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8683 -0.0533 -3.1199 3.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1483 -89.4315 -95.5883 -0.6720 -2.0058 -3.4128

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