GENERAL INFO

Title: 000007685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -577.274229615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4945 -0.8369 -1.5363 1.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3999 -78.5431 -78.8711 -2.6737 -3.3001 1.3885

JOB |

Energies

Energy Value Units
SCF Done: -577.274199345 Eh
Zero-point correction 0.221482 Eh
Thermal correction to Energy 0.235435 Eh
Thermal correction to Enthalpy 0.236379 Eh
Thermal correction to Gibbs Free Energy 0.177597 Eh
Sum of electronic and zero-point Energies -577.052717 Eh
Sum of electronic and thermal Energies -577.038764 Eh
Sum of electronic and thermal Enthalpies -577.037820 Eh
Sum of electronic and thermal Free Energies -577.096602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5312 -1.7323 -0.1492 1.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4069 -77.2074 -79.7128 4.2068 0.5188 0.7982

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