GENERAL INFO

Title: 000094750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61548
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: -503.297667875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1413 1.5519 -0.0008 1.5583

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5002 -69.3747 -77.2958 6.7196 -0.0030 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -503.297665976 Eh
Zero-point correction 0.240203 Eh
Thermal correction to Energy 0.253042 Eh
Thermal correction to Enthalpy 0.253986 Eh
Thermal correction to Gibbs Free Energy 0.201764 Eh
Sum of electronic and zero-point Energies -503.057463 Eh
Sum of electronic and thermal Energies -503.044624 Eh
Sum of electronic and thermal Enthalpies -503.043680 Eh
Sum of electronic and thermal Free Energies -503.095902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1631 1.5497 0.0001 1.5583

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2941 -69.7143 -77.2958 -6.7285 -0.0006 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License