GENERAL INFO

Title: 000084175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -577.276214228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1826 1.8630 0.1194 1.8757

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8317 -80.2930 -75.2578 2.7827 -1.1244 0.2651

JOB |

Energies

Energy Value Units
SCF Done: -577.276169636 Eh
Zero-point correction 0.222391 Eh
Thermal correction to Energy 0.236182 Eh
Thermal correction to Enthalpy 0.237126 Eh
Thermal correction to Gibbs Free Energy 0.178273 Eh
Sum of electronic and zero-point Energies -577.053779 Eh
Sum of electronic and thermal Energies -577.039988 Eh
Sum of electronic and thermal Enthalpies -577.039043 Eh
Sum of electronic and thermal Free Energies -577.097896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0696 1.8469 0.3215 1.8760

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1810 -78.7827 -75.7643 -3.0654 -1.5578 -1.3991

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