GENERAL INFO

Title: 000098044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 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: -892.408699906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5835 0.9411 -0.3003 1.8663

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0564 -124.6406 -127.7432 8.1572 -0.2488 -2.6695

JOB |

Energies

Energy Value Units
SCF Done: -892.408612771 Eh
Zero-point correction 0.460981 Eh
Thermal correction to Energy 0.486718 Eh
Thermal correction to Enthalpy 0.487662 Eh
Thermal correction to Gibbs Free Energy 0.400554 Eh
Sum of electronic and zero-point Energies -891.947632 Eh
Sum of electronic and thermal Energies -891.921895 Eh
Sum of electronic and thermal Enthalpies -891.920950 Eh
Sum of electronic and thermal Free Energies -892.008059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6158 -0.9216 0.1442 1.8657

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4231 -123.4177 -128.4737 -7.4211 -1.1211 -2.1512

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