GENERAL INFO

Title: 000100780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -727.344841896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3850 1.6523 -1.2844 6.7192

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1266 -78.3235 -97.2493 6.5459 4.3046 -2.0102

JOB |

Energies

Energy Value Units
SCF Done: -727.344850692 Eh
Zero-point correction 0.216274 Eh
Thermal correction to Energy 0.230594 Eh
Thermal correction to Enthalpy 0.231538 Eh
Thermal correction to Gibbs Free Energy 0.175717 Eh
Sum of electronic and zero-point Energies -727.128576 Eh
Sum of electronic and thermal Energies -727.114257 Eh
Sum of electronic and thermal Enthalpies -727.113312 Eh
Sum of electronic and thermal Free Energies -727.169134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4566 -1.4125 1.2122 6.7196

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2690 -78.9118 -97.9971 -7.0213 -5.6762 0.6125

Report data Creative Commons License
This HTML file Creative Commons License