GENERAL INFO

Title: 000008456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -578.438705065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9144 2.1662 0.0302 2.8911

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9270 -70.2778 -82.9195 3.5215 0.1091 0.1361

JOB |

Energies

Energy Value Units
SCF Done: -578.438709192 Eh
Zero-point correction 0.243975 Eh
Thermal correction to Energy 0.257858 Eh
Thermal correction to Enthalpy 0.258803 Eh
Thermal correction to Gibbs Free Energy 0.205007 Eh
Sum of electronic and zero-point Energies -578.194735 Eh
Sum of electronic and thermal Energies -578.180851 Eh
Sum of electronic and thermal Enthalpies -578.179907 Eh
Sum of electronic and thermal Free Energies -578.233702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9332 2.1496 0.0015 2.8910

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6803 -70.2864 -82.9213 -3.6361 0.0012 0.0050

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