GENERAL INFO

Title: 000145357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79398
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: -577.190622593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4059 -0.2493 1.5893 1.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1171 -66.8314 -81.8322 3.2370 4.2565 2.5913

JOB |

Energies

Energy Value Units
SCF Done: -577.190619640 Eh
Zero-point correction 0.223179 Eh
Thermal correction to Energy 0.235525 Eh
Thermal correction to Enthalpy 0.236469 Eh
Thermal correction to Gibbs Free Energy 0.185321 Eh
Sum of electronic and zero-point Energies -576.967441 Eh
Sum of electronic and thermal Energies -576.955095 Eh
Sum of electronic and thermal Enthalpies -576.954150 Eh
Sum of electronic and thermal Free Energies -577.005299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4066 0.2208 1.5935 1.6593

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4526 -67.3038 -81.9885 3.6802 -4.1196 -2.2869

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