GENERAL INFO

Title: 000040913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -849.634729257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2106 -2.3738 -2.0491 3.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2994 -114.9123 -121.5592 8.4123 -5.0699 -0.0432

JOB |

Energies

Energy Value Units
SCF Done: -849.634749543 Eh
Zero-point correction 0.379210 Eh
Thermal correction to Energy 0.397267 Eh
Thermal correction to Enthalpy 0.398212 Eh
Thermal correction to Gibbs Free Energy 0.334742 Eh
Sum of electronic and zero-point Energies -849.255540 Eh
Sum of electronic and thermal Energies -849.237482 Eh
Sum of electronic and thermal Enthalpies -849.236538 Eh
Sum of electronic and thermal Free Energies -849.300007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1811 2.4142 2.0043 3.1430

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0452 -115.1957 -121.6326 -8.7791 5.0158 -0.0878

Report data Creative Commons License
This HTML file Creative Commons License