GENERAL INFO

Title: 000259653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160070
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: -576.044886283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1396 4.9342 0.9086 5.0191

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7491 -69.9871 -77.5531 7.6441 0.3199 0.7125

JOB |

Energies

Energy Value Units
SCF Done: -576.044893014 Eh
Zero-point correction 0.198650 Eh
Thermal correction to Energy 0.211703 Eh
Thermal correction to Enthalpy 0.212647 Eh
Thermal correction to Gibbs Free Energy 0.158376 Eh
Sum of electronic and zero-point Energies -575.846243 Eh
Sum of electronic and thermal Energies -575.833190 Eh
Sum of electronic and thermal Enthalpies -575.832246 Eh
Sum of electronic and thermal Free Energies -575.886517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1291 5.0168 0.0777 5.0191

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6292 -70.5594 -77.7036 -7.8369 -0.9040 -0.2308

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