GENERAL INFO

Title: 000296837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O3
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: -691.653539543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0204 0.2566 2.3404 2.3545

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3218 -88.3150 -86.9711 -2.2232 -3.9736 -2.1546

JOB |

Energies

Energy Value Units
SCF Done: -691.653510340 Eh
Zero-point correction 0.254377 Eh
Thermal correction to Energy 0.270082 Eh
Thermal correction to Enthalpy 0.271026 Eh
Thermal correction to Gibbs Free Energy 0.208415 Eh
Sum of electronic and zero-point Energies -691.399133 Eh
Sum of electronic and thermal Energies -691.383429 Eh
Sum of electronic and thermal Enthalpies -691.382484 Eh
Sum of electronic and thermal Free Energies -691.445096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1404 0.3083 -2.3300 2.3545

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9009 -87.2332 -87.5787 1.4387 4.1172 -2.0907

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