GENERAL INFO

Title: 000068493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -502.119296104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4938 2.7610 0.2576 3.1498

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3488 -72.4937 -75.5419 -2.5921 0.2126 -0.1982

JOB |

Energies

Energy Value Units
SCF Done: -502.119277624 Eh
Zero-point correction 0.218577 Eh
Thermal correction to Energy 0.230644 Eh
Thermal correction to Enthalpy 0.231588 Eh
Thermal correction to Gibbs Free Energy 0.179669 Eh
Sum of electronic and zero-point Energies -501.900700 Eh
Sum of electronic and thermal Energies -501.888634 Eh
Sum of electronic and thermal Enthalpies -501.887690 Eh
Sum of electronic and thermal Free Energies -501.939608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4622 2.7566 0.4296 3.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8862 -72.4462 -75.5936 -2.0807 0.6410 -0.4689

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