GENERAL INFO

Title: 000070138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -503.222866264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8006 -1.1836 0.9161 1.6973

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5124 -72.4153 -70.1586 -0.4682 1.6712 1.5813

JOB |

Energies

Energy Value Units
SCF Done: -503.222846103 Eh
Zero-point correction 0.238999 Eh
Thermal correction to Energy 0.251059 Eh
Thermal correction to Enthalpy 0.252003 Eh
Thermal correction to Gibbs Free Energy 0.201132 Eh
Sum of electronic and zero-point Energies -502.983847 Eh
Sum of electronic and thermal Energies -502.971787 Eh
Sum of electronic and thermal Enthalpies -502.970843 Eh
Sum of electronic and thermal Free Energies -503.021714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9519 -1.3512 0.3897 1.6982

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6119 -73.4312 -69.2873 -0.6315 1.1584 0.3927

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