GENERAL INFO

Title: 000016149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -695.995283654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4795 -1.4866 -0.8737 1.7898

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1392 -95.3901 -106.3815 12.3434 1.8965 4.8457

JOB |

Energies

Energy Value Units
SCF Done: -695.995267595 Eh
Zero-point correction 0.314969 Eh
Thermal correction to Energy 0.331959 Eh
Thermal correction to Enthalpy 0.332903 Eh
Thermal correction to Gibbs Free Energy 0.268146 Eh
Sum of electronic and zero-point Energies -695.680299 Eh
Sum of electronic and thermal Energies -695.663308 Eh
Sum of electronic and thermal Enthalpies -695.662364 Eh
Sum of electronic and thermal Free Energies -695.727122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4690 -1.7203 -0.1565 1.7899

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2552 -93.8751 -108.0776 12.3880 -3.6014 -1.1389

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