GENERAL INFO

Title: 000140271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 O 1
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: -500.828645262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4106 -1.0201 -0.1324 1.7458

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8482 -69.3885 -70.7493 -2.8891 1.4768 2.9571

JOB |

Energies

Energy Value Units
SCF Done: -500.828606625 Eh
Zero-point correction 0.197625 Eh
Thermal correction to Energy 0.207530 Eh
Thermal correction to Enthalpy 0.208474 Eh
Thermal correction to Gibbs Free Energy 0.161984 Eh
Sum of electronic and zero-point Energies -500.630981 Eh
Sum of electronic and thermal Energies -500.621077 Eh
Sum of electronic and thermal Enthalpies -500.620133 Eh
Sum of electronic and thermal Free Energies -500.666623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3974 1.0205 -0.2316 1.7458

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5005 -70.1691 -70.1026 -2.8958 -1.0842 -3.0708

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