GENERAL INFO

Title: 000079717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -887.699529442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0040 1.7266 0.0084 1.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2935 -115.8262 -119.6437 0.0953 -8.1316 0.0555

JOB |

Energies

Energy Value Units
SCF Done: -887.699499541 Eh
Zero-point correction 0.376413 Eh
Thermal correction to Energy 0.399296 Eh
Thermal correction to Enthalpy 0.400240 Eh
Thermal correction to Gibbs Free Energy 0.325038 Eh
Sum of electronic and zero-point Energies -887.323087 Eh
Sum of electronic and thermal Energies -887.300203 Eh
Sum of electronic and thermal Enthalpies -887.299259 Eh
Sum of electronic and thermal Free Energies -887.374461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0067 -1.7263 0.0093 1.7263

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9917 -115.8244 -118.9465 -0.0064 7.4916 -0.0058

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