GENERAL INFO

Title: 000008698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8532
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: -577.275562810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3526 -2.1210 -0.0427 2.1505

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9015 -79.7691 -79.8840 1.7854 0.3793 -0.3432

JOB |

Energies

Energy Value Units
SCF Done: -577.275544249 Eh
Zero-point correction 0.223677 Eh
Thermal correction to Energy 0.236910 Eh
Thermal correction to Enthalpy 0.237854 Eh
Thermal correction to Gibbs Free Energy 0.181822 Eh
Sum of electronic and zero-point Energies -577.051868 Eh
Sum of electronic and thermal Energies -577.038634 Eh
Sum of electronic and thermal Enthalpies -577.037690 Eh
Sum of electronic and thermal Free Energies -577.093722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3784 -2.1169 -0.0145 2.1505

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1261 -79.8014 -79.8672 -2.5404 0.3011 0.2209

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