GENERAL INFO

Title: 000267372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165216
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: -729.687801420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5970 2.1069 0.7578 2.3173

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0955 -94.4600 -96.5222 -0.3650 -0.8187 -4.0964

JOB |

Energies

Energy Value Units
SCF Done: -729.687779315 Eh
Zero-point correction 0.260343 Eh
Thermal correction to Energy 0.276976 Eh
Thermal correction to Enthalpy 0.277920 Eh
Thermal correction to Gibbs Free Energy 0.214345 Eh
Sum of electronic and zero-point Energies -729.427436 Eh
Sum of electronic and thermal Energies -729.410803 Eh
Sum of electronic and thermal Enthalpies -729.409859 Eh
Sum of electronic and thermal Free Energies -729.473434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6060 -2.0793 0.8241 2.3173

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2998 -93.8071 -96.2987 -0.0413 1.4470 3.5642

Report data Creative Commons License
This HTML file Creative Commons License