GENERAL INFO

Title: 000032176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19725
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: -727.338015398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8216 2.8303 -0.7068 3.4393

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0405 -89.1901 -93.1117 -1.1860 -0.9393 0.3696

JOB |

Energies

Energy Value Units
SCF Done: -727.337939592 Eh
Zero-point correction 0.217544 Eh
Thermal correction to Energy 0.231731 Eh
Thermal correction to Enthalpy 0.232675 Eh
Thermal correction to Gibbs Free Energy 0.174792 Eh
Sum of electronic and zero-point Energies -727.120396 Eh
Sum of electronic and thermal Energies -727.106208 Eh
Sum of electronic and thermal Enthalpies -727.105264 Eh
Sum of electronic and thermal Free Energies -727.163147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9562 -2.8248 -0.1464 3.4391

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7271 -89.5042 -92.8357 -0.6127 0.9240 -1.0730

Report data Creative Commons License
This HTML file Creative Commons License