GENERAL INFO

Title: 000177040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -653.370368442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8693 -1.7824 0.0071 4.2601

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9972 -86.4770 -90.6507 -16.1451 -0.0667 -0.0363

JOB |

Energies

Energy Value Units
SCF Done: -653.370371938 Eh
Zero-point correction 0.233087 Eh
Thermal correction to Energy 0.246519 Eh
Thermal correction to Enthalpy 0.247464 Eh
Thermal correction to Gibbs Free Energy 0.193774 Eh
Sum of electronic and zero-point Energies -653.137285 Eh
Sum of electronic and thermal Energies -653.123853 Eh
Sum of electronic and thermal Enthalpies -653.122908 Eh
Sum of electronic and thermal Free Energies -653.176598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8633 -1.7954 0.0084 4.2601

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2931 -86.6701 -90.6508 -16.3216 -0.0503 -0.0383

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