GENERAL INFO

Title: 000014583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 O 3
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: -729.684896562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2741 2.0371 -2.1378 2.9656

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8632 -89.6153 -94.4387 -4.3952 3.1679 -6.1512

JOB |

Energies

Energy Value Units
SCF Done: -729.684881325 Eh
Zero-point correction 0.260789 Eh
Thermal correction to Energy 0.276541 Eh
Thermal correction to Enthalpy 0.277486 Eh
Thermal correction to Gibbs Free Energy 0.216714 Eh
Sum of electronic and zero-point Energies -729.424092 Eh
Sum of electronic and thermal Energies -729.408340 Eh
Sum of electronic and thermal Enthalpies -729.407396 Eh
Sum of electronic and thermal Free Energies -729.468167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1103 1.9695 -2.2143 2.9655

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5557 -89.4478 -93.8615 -4.1052 2.7298 -6.6213

Report data Creative Commons License
This HTML file Creative Commons License