GENERAL INFO

Title: 000183644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -689.235054727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9688 -1.9345 -0.2365 2.1765

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1540 -97.3661 -87.6128 17.5892 2.7757 3.2331

JOB |

Energies

Energy Value Units
SCF Done: -689.235069823 Eh
Zero-point correction 0.210569 Eh
Thermal correction to Energy 0.224484 Eh
Thermal correction to Enthalpy 0.225429 Eh
Thermal correction to Gibbs Free Energy 0.168757 Eh
Sum of electronic and zero-point Energies -689.024501 Eh
Sum of electronic and thermal Energies -689.010585 Eh
Sum of electronic and thermal Enthalpies -689.009641 Eh
Sum of electronic and thermal Free Energies -689.066313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0044 -1.9308 0.0128 2.1765

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1732 -95.8075 -88.4306 -18.3574 0.8121 -4.3729

Report data Creative Commons License
This HTML file Creative Commons License