GENERAL INFO

Title: 000109621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 2
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: -655.775920288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0856 1.0572 0.4008 1.1339

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9267 -90.0212 -91.8237 2.0003 1.2903 1.3816

JOB |

Energies

Energy Value Units
SCF Done: -655.775922632 Eh
Zero-point correction 0.277459 Eh
Thermal correction to Energy 0.294158 Eh
Thermal correction to Enthalpy 0.295102 Eh
Thermal correction to Gibbs Free Energy 0.229215 Eh
Sum of electronic and zero-point Energies -655.498463 Eh
Sum of electronic and thermal Energies -655.481765 Eh
Sum of electronic and thermal Enthalpies -655.480821 Eh
Sum of electronic and thermal Free Energies -655.546707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0714 -1.1296 0.0672 1.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0105 -89.0503 -92.5489 -2.2715 -0.2615 0.1610

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