GENERAL INFO

Title: 000030543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -730.951724003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3824 -2.0049 0.0434 2.4357

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7479 -93.1836 -98.7497 7.4538 0.0395 0.1516

JOB |

Energies

Energy Value Units
SCF Done: -730.951727998 Eh
Zero-point correction 0.282201 Eh
Thermal correction to Energy 0.299284 Eh
Thermal correction to Enthalpy 0.300228 Eh
Thermal correction to Gibbs Free Energy 0.237398 Eh
Sum of electronic and zero-point Energies -730.669527 Eh
Sum of electronic and thermal Energies -730.652444 Eh
Sum of electronic and thermal Enthalpies -730.651500 Eh
Sum of electronic and thermal Free Energies -730.714330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4909 -1.9265 0.0121 2.4360

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7450 -92.2823 -98.7480 -7.6268 0.0336 -0.0278

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