GENERAL INFO

Title: 000034180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21458
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: -888.875110035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0973 -0.6162 -0.8016 1.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5260 -118.9280 -127.7784 7.7573 1.7504 0.4758

JOB |

Energies

Energy Value Units
SCF Done: -888.875105773 Eh
Zero-point correction 0.402691 Eh
Thermal correction to Energy 0.424119 Eh
Thermal correction to Enthalpy 0.425063 Eh
Thermal correction to Gibbs Free Energy 0.353206 Eh
Sum of electronic and zero-point Energies -888.472415 Eh
Sum of electronic and thermal Energies -888.450987 Eh
Sum of electronic and thermal Enthalpies -888.450043 Eh
Sum of electronic and thermal Free Energies -888.521900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1028 -0.6284 0.7914 1.0158

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4662 -118.9324 -127.8236 -7.7691 1.5621 -0.3085

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