GENERAL INFO

Title: 000012565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12693
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: -729.664321059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6674 1.1246 -0.4623 1.3871

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8277 -93.0008 -95.7997 -3.6681 -1.0902 -2.5957

JOB |

Energies

Energy Value Units
SCF Done: -729.664323051 Eh
Zero-point correction 0.258749 Eh
Thermal correction to Energy 0.275070 Eh
Thermal correction to Enthalpy 0.276015 Eh
Thermal correction to Gibbs Free Energy 0.215813 Eh
Sum of electronic and zero-point Energies -729.405574 Eh
Sum of electronic and thermal Energies -729.389253 Eh
Sum of electronic and thermal Enthalpies -729.388308 Eh
Sum of electronic and thermal Free Energies -729.448510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6478 1.1288 0.4795 1.3870

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8148 -92.8368 -95.8325 3.5976 -0.3803 2.8039

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