GENERAL INFO

Title: 000234833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137907
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: -576.076852916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2929 5.1507 0.1962 5.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1850 -82.1808 -77.9228 -3.4362 0.6420 -0.1827

JOB |

Energies

Energy Value Units
SCF Done: -576.076867548 Eh
Zero-point correction 0.201517 Eh
Thermal correction to Energy 0.213365 Eh
Thermal correction to Enthalpy 0.214310 Eh
Thermal correction to Gibbs Free Energy 0.163457 Eh
Sum of electronic and zero-point Energies -575.875351 Eh
Sum of electronic and thermal Energies -575.863502 Eh
Sum of electronic and thermal Enthalpies -575.862558 Eh
Sum of electronic and thermal Free Energies -575.913411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2163 -5.1730 -0.0250 5.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1235 -82.3405 -77.8894 4.0910 -0.9307 0.0333

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