GENERAL INFO

Title: 000066337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39505
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: -503.305647597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6693 1.3187 -0.1685 1.4884

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2852 -70.2353 -76.5127 2.2899 -0.2199 -0.6896

JOB |

Energies

Energy Value Units
SCF Done: -503.305627330 Eh
Zero-point correction 0.240720 Eh
Thermal correction to Energy 0.253975 Eh
Thermal correction to Enthalpy 0.254919 Eh
Thermal correction to Gibbs Free Energy 0.199034 Eh
Sum of electronic and zero-point Energies -503.064908 Eh
Sum of electronic and thermal Energies -503.051652 Eh
Sum of electronic and thermal Enthalpies -503.050708 Eh
Sum of electronic and thermal Free Energies -503.106594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6653 -1.3317 0.0031 1.4886

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5074 -70.1838 -76.5858 2.1055 0.0549 0.0363

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