GENERAL INFO

Title: 000243792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147425
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: -729.726009186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4724 0.3443 -2.0861 2.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8977 -88.2357 -99.4210 -1.8694 2.0681 2.2531

JOB |

Energies

Energy Value Units
SCF Done: -729.726007271 Eh
Zero-point correction 0.260649 Eh
Thermal correction to Energy 0.277092 Eh
Thermal correction to Enthalpy 0.278037 Eh
Thermal correction to Gibbs Free Energy 0.213681 Eh
Sum of electronic and zero-point Energies -729.465358 Eh
Sum of electronic and thermal Energies -729.448915 Eh
Sum of electronic and thermal Enthalpies -729.447971 Eh
Sum of electronic and thermal Free Energies -729.512326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6565 0.8528 -1.8798 2.1661

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7848 -89.2559 -98.6709 -0.2176 0.1705 3.7041

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