GENERAL INFO

Title: 000061531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44790
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: -503.287807757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4811 -0.1490 1.4537 4.7133

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2624 -69.8383 -71.6844 1.8993 5.6595 -1.2934

JOB |

Energies

Energy Value Units
SCF Done: -503.287799095 Eh
Zero-point correction 0.238800 Eh
Thermal correction to Energy 0.252672 Eh
Thermal correction to Enthalpy 0.253616 Eh
Thermal correction to Gibbs Free Energy 0.195420 Eh
Sum of electronic and zero-point Energies -503.048999 Eh
Sum of electronic and thermal Energies -503.035127 Eh
Sum of electronic and thermal Enthalpies -503.034183 Eh
Sum of electronic and thermal Free Energies -503.092379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4519 0.3147 1.5142 4.7129

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0048 -70.5006 -71.6254 3.9633 5.5969 -1.9195

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