GENERAL INFO

Title: 000021717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 2
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: -655.779745702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1737 0.5693 1.3225 1.4502

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2666 -85.1523 -91.6604 -1.6566 -0.0227 -3.6131

JOB |

Energies

Energy Value Units
SCF Done: -655.779724265 Eh
Zero-point correction 0.279253 Eh
Thermal correction to Energy 0.295222 Eh
Thermal correction to Enthalpy 0.296166 Eh
Thermal correction to Gibbs Free Energy 0.233029 Eh
Sum of electronic and zero-point Energies -655.500472 Eh
Sum of electronic and thermal Energies -655.484502 Eh
Sum of electronic and thermal Enthalpies -655.483558 Eh
Sum of electronic and thermal Free Energies -655.546696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2946 0.6822 -1.2447 1.4496

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7588 -85.5233 -90.6585 1.4171 -0.6332 4.0284

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