GENERAL INFO

Title: 000066167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -615.330467613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2993 -0.2843 1.4512 1.5088

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3018 -79.8456 -83.3892 -0.1903 3.2241 2.3339

JOB |

Energies

Energy Value Units
SCF Done: -615.330420066 Eh
Zero-point correction 0.231034 Eh
Thermal correction to Energy 0.243751 Eh
Thermal correction to Enthalpy 0.244695 Eh
Thermal correction to Gibbs Free Energy 0.189737 Eh
Sum of electronic and zero-point Energies -615.099386 Eh
Sum of electronic and thermal Energies -615.086669 Eh
Sum of electronic and thermal Enthalpies -615.085725 Eh
Sum of electronic and thermal Free Energies -615.140683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2621 -1.2329 0.8289 1.5086

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0918 -84.0197 -79.3571 -2.1440 1.9922 1.8389

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