GENERAL INFO

Title: 000092979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 O 1
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: -813.704588116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8877 0.6405 -1.8242 5.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9644 -114.6751 -122.4964 4.7458 -7.9131 1.3247

JOB |

Energies

Energy Value Units
SCF Done: -813.704598276 Eh
Zero-point correction 0.402681 Eh
Thermal correction to Energy 0.420618 Eh
Thermal correction to Enthalpy 0.421562 Eh
Thermal correction to Gibbs Free Energy 0.358706 Eh
Sum of electronic and zero-point Energies -813.301917 Eh
Sum of electronic and thermal Energies -813.283980 Eh
Sum of electronic and thermal Enthalpies -813.283036 Eh
Sum of electronic and thermal Free Energies -813.345893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8873 -0.6789 1.8118 5.2563

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0847 -114.7945 -122.5729 -5.2363 8.0026 1.4649

Report data Creative Commons License
This HTML file Creative Commons License