GENERAL INFO

Title: 000084176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55064
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: -655.778181523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1800 0.1197 -1.9021 1.9143

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0286 -89.0109 -93.0904 -0.8295 3.9751 1.2830

JOB |

Energies

Energy Value Units
SCF Done: -655.778223409 Eh
Zero-point correction 0.278206 Eh
Thermal correction to Energy 0.293663 Eh
Thermal correction to Enthalpy 0.294607 Eh
Thermal correction to Gibbs Free Energy 0.233874 Eh
Sum of electronic and zero-point Energies -655.500017 Eh
Sum of electronic and thermal Energies -655.484560 Eh
Sum of electronic and thermal Enthalpies -655.483616 Eh
Sum of electronic and thermal Free Energies -655.544350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0878 1.5128 1.1698 1.9144

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4437 -89.5969 -91.3273 -3.4300 -3.0202 -1.8424

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