GENERAL INFO

Title: 000241372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146588
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: -576.042209937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1871 -0.1608 1.8507 2.2046

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5464 -70.0077 -80.7672 12.4364 -6.2844 0.0731

JOB |

Energies

Energy Value Units
SCF Done: -576.042228693 Eh
Zero-point correction 0.198288 Eh
Thermal correction to Energy 0.211482 Eh
Thermal correction to Enthalpy 0.212426 Eh
Thermal correction to Gibbs Free Energy 0.159026 Eh
Sum of electronic and zero-point Energies -575.843941 Eh
Sum of electronic and thermal Energies -575.830747 Eh
Sum of electronic and thermal Enthalpies -575.829803 Eh
Sum of electronic and thermal Free Energies -575.883203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1601 -0.5687 -1.7859 2.2043

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2979 -71.5410 -80.5577 -13.2686 -3.6662 -2.1998

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