GENERAL INFO

Title: 000148523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: -888.832597821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3649 -0.8409 4.2350 6.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8761 -118.6567 -132.3996 -5.0456 -1.0060 2.4058

JOB |

Energies

Energy Value Units
SCF Done: -888.832581891 Eh
Zero-point correction 0.407388 Eh
Thermal correction to Energy 0.425998 Eh
Thermal correction to Enthalpy 0.426942 Eh
Thermal correction to Gibbs Free Energy 0.362559 Eh
Sum of electronic and zero-point Energies -888.425194 Eh
Sum of electronic and thermal Energies -888.406584 Eh
Sum of electronic and thermal Enthalpies -888.405640 Eh
Sum of electronic and thermal Free Energies -888.470022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3901 -0.9119 4.1941 6.1397

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0327 -118.8328 -132.6498 -5.5435 -1.0425 2.6363

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