GENERAL INFO

Title: 000047806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30931
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: -576.055510639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0462 -0.2031 -1.3185 1.3349

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5398 -70.7017 -83.6712 0.2222 1.0477 -1.9084

JOB |

Energies

Energy Value Units
SCF Done: -576.055488547 Eh
Zero-point correction 0.202247 Eh
Thermal correction to Energy 0.212938 Eh
Thermal correction to Enthalpy 0.213882 Eh
Thermal correction to Gibbs Free Energy 0.164335 Eh
Sum of electronic and zero-point Energies -575.853242 Eh
Sum of electronic and thermal Energies -575.842551 Eh
Sum of electronic and thermal Enthalpies -575.841607 Eh
Sum of electronic and thermal Free Energies -575.891153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0529 0.0248 -1.3334 1.3347

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5450 -70.4281 -84.0442 0.0738 -0.8008 0.1358

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