GENERAL INFO

Title: 000200602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120070
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: -888.884177307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1676 -1.1414 1.3987 5.4739

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9521 -120.8889 -128.5085 3.2519 -21.4264 3.1627

JOB |

Energies

Energy Value Units
SCF Done: -888.884168533 Eh
Zero-point correction 0.407127 Eh
Thermal correction to Energy 0.426654 Eh
Thermal correction to Enthalpy 0.427599 Eh
Thermal correction to Gibbs Free Energy 0.357626 Eh
Sum of electronic and zero-point Energies -888.477042 Eh
Sum of electronic and thermal Energies -888.457514 Eh
Sum of electronic and thermal Enthalpies -888.456570 Eh
Sum of electronic and thermal Free Energies -888.526543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1768 1.1316 -1.3727 5.4739

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4743 -120.8072 -128.8416 -3.1072 21.5757 3.1160

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