GENERAL INFO

Title: 000068776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43236
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: -729.738408128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3141 0.4866 2.3793 2.4488

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2050 -91.6461 -95.3858 0.4541 -2.2670 2.5886

JOB |

Energies

Energy Value Units
SCF Done: -729.738541083 Eh
Zero-point correction 0.263996 Eh
Thermal correction to Energy 0.278312 Eh
Thermal correction to Enthalpy 0.279256 Eh
Thermal correction to Gibbs Free Energy 0.222181 Eh
Sum of electronic and zero-point Energies -729.474545 Eh
Sum of electronic and thermal Energies -729.460229 Eh
Sum of electronic and thermal Enthalpies -729.459285 Eh
Sum of electronic and thermal Free Energies -729.516361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3887 1.0905 -2.1579 2.4488

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1886 -90.6035 -96.6574 -0.0148 -1.7662 -1.2075

Report data Creative Commons License
This HTML file Creative Commons License