GENERAL INFO

Title: 000084129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -498.991987206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4633 4.1380 -0.2564 4.1717

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6282 -66.0594 -60.7880 -7.9039 5.3608 -1.1268

JOB |

Energies

Energy Value Units
SCF Done: -498.991981558 Eh
Zero-point correction 0.179466 Eh
Thermal correction to Energy 0.191995 Eh
Thermal correction to Enthalpy 0.192940 Eh
Thermal correction to Gibbs Free Energy 0.137961 Eh
Sum of electronic and zero-point Energies -498.812516 Eh
Sum of electronic and thermal Energies -498.799986 Eh
Sum of electronic and thermal Enthalpies -498.799042 Eh
Sum of electronic and thermal Free Energies -498.854021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4173 -4.1271 0.4427 4.1717

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7727 -66.8124 -60.3482 7.5083 -6.1117 -1.0398

Report data Creative Commons License
This HTML file Creative Commons License