GENERAL INFO

Title: 000260132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O2
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: -577.259688883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5670 3.5605 -0.0564 5.7912

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6114 -73.1542 -79.6271 -6.6998 0.5840 -0.4819

JOB |

Energies

Energy Value Units
SCF Done: -577.259665909 Eh
Zero-point correction 0.222415 Eh
Thermal correction to Energy 0.235960 Eh
Thermal correction to Enthalpy 0.236905 Eh
Thermal correction to Gibbs Free Energy 0.181227 Eh
Sum of electronic and zero-point Energies -577.037251 Eh
Sum of electronic and thermal Energies -577.023706 Eh
Sum of electronic and thermal Enthalpies -577.022761 Eh
Sum of electronic and thermal Free Energies -577.078439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5729 3.5531 -0.0094 5.7910

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6280 -73.4802 -79.6772 7.3487 -0.0935 -0.0216

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