GENERAL INFO

Title: 000080175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -728.462246806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8403 0.7527 -1.9673 2.7970

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8434 -79.9001 -98.2464 -0.5802 -0.5530 -9.0074

JOB |

Energies

Energy Value Units
SCF Done: -728.462218605 Eh
Zero-point correction 0.238308 Eh
Thermal correction to Energy 0.253281 Eh
Thermal correction to Enthalpy 0.254225 Eh
Thermal correction to Gibbs Free Energy 0.192739 Eh
Sum of electronic and zero-point Energies -728.223911 Eh
Sum of electronic and thermal Energies -728.208938 Eh
Sum of electronic and thermal Enthalpies -728.207993 Eh
Sum of electronic and thermal Free Energies -728.269480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1769 -0.0475 -1.7555 2.7970

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4889 -81.6192 -98.5764 -4.3764 -1.7347 8.1642

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