GENERAL INFO

Title: 000076769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48540
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: -503.307074945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1207 -0.8459 0.1559 1.4127

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9962 -65.1594 -78.2165 -4.3583 1.1210 -0.8553

JOB |

Energies

Energy Value Units
SCF Done: -503.307073611 Eh
Zero-point correction 0.240685 Eh
Thermal correction to Energy 0.253261 Eh
Thermal correction to Enthalpy 0.254205 Eh
Thermal correction to Gibbs Free Energy 0.203074 Eh
Sum of electronic and zero-point Energies -503.066388 Eh
Sum of electronic and thermal Energies -503.053813 Eh
Sum of electronic and thermal Enthalpies -503.052869 Eh
Sum of electronic and thermal Free Energies -503.103999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1496 0.8067 0.1530 1.4127

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4009 -65.5103 -78.2244 -4.5453 -1.1208 0.8516

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