GENERAL INFO

Title: 000066406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39476
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: -888.880937166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8724 -2.4215 1.1260 3.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9232 -117.4177 -129.5709 3.2246 -2.5694 2.0391

JOB |

Energies

Energy Value Units
SCF Done: -888.880937480 Eh
Zero-point correction 0.407584 Eh
Thermal correction to Energy 0.426618 Eh
Thermal correction to Enthalpy 0.427562 Eh
Thermal correction to Gibbs Free Energy 0.362052 Eh
Sum of electronic and zero-point Energies -888.473354 Eh
Sum of electronic and thermal Energies -888.454320 Eh
Sum of electronic and thermal Enthalpies -888.453375 Eh
Sum of electronic and thermal Free Energies -888.518885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8553 -2.4570 -1.0922 3.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5843 -117.6020 -129.5021 -3.6878 -2.6666 -2.1403

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