GENERAL INFO

Title: 000101362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82746
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: -500.894088276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6983 2.9233 -0.1377 3.3836

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3576 -72.6951 -72.8726 2.3994 -0.1783 -1.4908

JOB |

Energies

Energy Value Units
SCF Done: -500.894082861 Eh
Zero-point correction 0.195812 Eh
Thermal correction to Energy 0.207385 Eh
Thermal correction to Enthalpy 0.208329 Eh
Thermal correction to Gibbs Free Energy 0.156701 Eh
Sum of electronic and zero-point Energies -500.698271 Eh
Sum of electronic and thermal Energies -500.686698 Eh
Sum of electronic and thermal Enthalpies -500.685754 Eh
Sum of electronic and thermal Free Energies -500.737382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6986 -2.9213 -0.1722 3.3836

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9686 -72.7702 -72.8318 2.0645 0.2341 1.4832

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