GENERAL INFO

Title: 000293663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O2
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: -576.074503679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8673 2.0839 -2.8382 5.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6392 -73.3075 -78.8795 -7.5054 6.8372 7.1342

JOB |

Energies

Energy Value Units
SCF Done: -576.074511923 Eh
Zero-point correction 0.202780 Eh
Thermal correction to Energy 0.214243 Eh
Thermal correction to Enthalpy 0.215187 Eh
Thermal correction to Gibbs Free Energy 0.165314 Eh
Sum of electronic and zero-point Energies -575.871732 Eh
Sum of electronic and thermal Energies -575.860269 Eh
Sum of electronic and thermal Enthalpies -575.859325 Eh
Sum of electronic and thermal Free Energies -575.909198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7679 -2.1622 2.9124 5.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2812 -73.6194 -79.3321 7.3927 -6.5027 7.4006

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