GENERAL INFO

Title: 000116992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93392
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: -655.754513236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7969 1.2160 0.1518 1.4618

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2236 -92.1142 -89.4627 -4.3924 0.7599 -0.4013

JOB |

Energies

Energy Value Units
SCF Done: -655.754508719 Eh
Zero-point correction 0.279093 Eh
Thermal correction to Energy 0.293532 Eh
Thermal correction to Enthalpy 0.294476 Eh
Thermal correction to Gibbs Free Energy 0.238002 Eh
Sum of electronic and zero-point Energies -655.475416 Eh
Sum of electronic and thermal Energies -655.460977 Eh
Sum of electronic and thermal Enthalpies -655.460033 Eh
Sum of electronic and thermal Free Energies -655.516507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7615 -1.2351 0.1783 1.4619

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9231 -92.3085 -89.4796 -3.8768 -0.8312 0.5508

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