GENERAL INFO

Title: 000117275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -542.556791972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9023 0.4046 1.7619 2.0204

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6338 -73.4487 -83.5853 0.2829 4.8674 -4.5250

JOB |

Energies

Energy Value Units
SCF Done: -542.556796542 Eh
Zero-point correction 0.269350 Eh
Thermal correction to Energy 0.283481 Eh
Thermal correction to Enthalpy 0.284425 Eh
Thermal correction to Gibbs Free Energy 0.226784 Eh
Sum of electronic and zero-point Energies -542.287446 Eh
Sum of electronic and thermal Energies -542.273316 Eh
Sum of electronic and thermal Enthalpies -542.272372 Eh
Sum of electronic and thermal Free Energies -542.330012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9010 -0.3791 1.7682 2.0204

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0936 -73.3383 -83.6618 0.1793 -4.4237 4.4096

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