GENERAL INFO

Title: 000086476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -691.651200077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9359 -0.8647 0.1217 1.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9058 -76.6389 -100.4907 -3.0835 4.2396 -0.1035

JOB |

Energies

Energy Value Units
SCF Done: -691.651204168 Eh
Zero-point correction 0.253029 Eh
Thermal correction to Energy 0.269026 Eh
Thermal correction to Enthalpy 0.269970 Eh
Thermal correction to Gibbs Free Energy 0.208349 Eh
Sum of electronic and zero-point Energies -691.398175 Eh
Sum of electronic and thermal Energies -691.382178 Eh
Sum of electronic and thermal Enthalpies -691.381234 Eh
Sum of electronic and thermal Free Energies -691.442855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9294 -0.8757 -0.0917 1.2803

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2684 -76.5728 -100.4165 3.1502 4.2348 -0.7898

Report data Creative Commons License
This HTML file Creative Commons License