GENERAL INFO

Title: 000039912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25957
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: -655.785942406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9581 0.6094 -1.2690 1.7028

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6425 -88.7839 -91.2104 -1.0593 5.2273 1.1282

JOB |

Energies

Energy Value Units
SCF Done: -655.785946379 Eh
Zero-point correction 0.278284 Eh
Thermal correction to Energy 0.294436 Eh
Thermal correction to Enthalpy 0.295380 Eh
Thermal correction to Gibbs Free Energy 0.232923 Eh
Sum of electronic and zero-point Energies -655.507663 Eh
Sum of electronic and thermal Energies -655.491510 Eh
Sum of electronic and thermal Enthalpies -655.490566 Eh
Sum of electronic and thermal Free Energies -655.553023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9866 -0.5274 1.2838 1.7028

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9554 -88.6096 -90.8368 0.5851 -5.3372 0.9368

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