GENERAL INFO

Title: 000088864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -576.082048139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8792 3.5119 -2.1200 5.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4332 -74.7608 -76.4120 -11.3724 3.2447 -1.2168

JOB |

Energies

Energy Value Units
SCF Done: -576.082053556 Eh
Zero-point correction 0.202290 Eh
Thermal correction to Energy 0.213636 Eh
Thermal correction to Enthalpy 0.214580 Eh
Thermal correction to Gibbs Free Energy 0.164613 Eh
Sum of electronic and zero-point Energies -575.879763 Eh
Sum of electronic and thermal Energies -575.868417 Eh
Sum of electronic and thermal Enthalpies -575.867473 Eh
Sum of electronic and thermal Free Energies -575.917441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8447 3.5692 2.0704 5.0118

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8029 -75.2141 -76.4614 11.3309 2.9488 1.0667

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