GENERAL INFO

Title: 000167557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -691.337668517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2863 0.1186 0.7668 1.5022

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2902 -85.0617 -92.2706 -0.1291 2.8970 5.0893

JOB |

Energies

Energy Value Units
SCF Done: -691.337648547 Eh
Zero-point correction 0.240118 Eh
Thermal correction to Energy 0.254921 Eh
Thermal correction to Enthalpy 0.255865 Eh
Thermal correction to Gibbs Free Energy 0.195722 Eh
Sum of electronic and zero-point Energies -691.097530 Eh
Sum of electronic and thermal Energies -691.082728 Eh
Sum of electronic and thermal Enthalpies -691.081784 Eh
Sum of electronic and thermal Free Energies -691.141926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3198 0.1313 -0.7061 1.5025

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9386 -86.1708 -91.4994 0.3299 2.2779 -5.7831

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