GENERAL INFO

Title: 000157563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -729.688099455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3764 -1.8710 -1.0436 3.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0407 -79.4623 -100.3667 6.8994 5.5329 -5.0855

JOB |

Energies

Energy Value Units
SCF Done: -729.688072780 Eh
Zero-point correction 0.257081 Eh
Thermal correction to Energy 0.274480 Eh
Thermal correction to Enthalpy 0.275425 Eh
Thermal correction to Gibbs Free Energy 0.210864 Eh
Sum of electronic and zero-point Energies -729.430991 Eh
Sum of electronic and thermal Energies -729.413592 Eh
Sum of electronic and thermal Enthalpies -729.412648 Eh
Sum of electronic and thermal Free Energies -729.477209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4164 -1.7897 -1.0548 3.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9412 -80.2137 -99.7287 7.7294 3.8432 -6.4888

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