GENERAL INFO

Title: 000178363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104650
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: -576.040239686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5146 -1.2533 -2.3261 2.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0781 -71.0552 -82.0414 -1.4331 -6.0683 0.7097

JOB |

Energies

Energy Value Units
SCF Done: -576.040244283 Eh
Zero-point correction 0.199266 Eh
Thermal correction to Energy 0.211607 Eh
Thermal correction to Enthalpy 0.212551 Eh
Thermal correction to Gibbs Free Energy 0.161112 Eh
Sum of electronic and zero-point Energies -575.840978 Eh
Sum of electronic and thermal Energies -575.828637 Eh
Sum of electronic and thermal Enthalpies -575.827693 Eh
Sum of electronic and thermal Free Energies -575.879132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4594 1.2994 -2.3124 2.6920

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7815 -71.0741 -82.6499 -1.4350 5.6170 -0.3168

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