GENERAL INFO

Title: 000007171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3018
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: -503.311260109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6763 -0.1998 1.4731 1.6332

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6993 -76.9900 -66.4091 2.2675 7.7596 2.0936

JOB |

Energies

Energy Value Units
SCF Done: -503.311256805 Eh
Zero-point correction 0.240620 Eh
Thermal correction to Energy 0.253564 Eh
Thermal correction to Enthalpy 0.254508 Eh
Thermal correction to Gibbs Free Energy 0.200680 Eh
Sum of electronic and zero-point Energies -503.070637 Eh
Sum of electronic and thermal Energies -503.057693 Eh
Sum of electronic and thermal Enthalpies -503.056749 Eh
Sum of electronic and thermal Free Energies -503.110576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6615 0.2199 -1.4770 1.6332

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7218 -77.0086 -66.5943 -2.1993 -8.0291 1.9660

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