GENERAL INFO

Title: 000115334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 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: -891.190286420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6248 -1.1721 0.3221 1.3668

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3621 -133.7577 -125.5250 -0.1384 1.7996 4.5577

JOB |

Energies

Energy Value Units
SCF Done: -891.190313191 Eh
Zero-point correction 0.441002 Eh
Thermal correction to Energy 0.466709 Eh
Thermal correction to Enthalpy 0.467653 Eh
Thermal correction to Gibbs Free Energy 0.380511 Eh
Sum of electronic and zero-point Energies -890.749312 Eh
Sum of electronic and thermal Energies -890.723605 Eh
Sum of electronic and thermal Enthalpies -890.722660 Eh
Sum of electronic and thermal Free Energies -890.809802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0966 0.7836 0.2236 1.3662

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0122 -133.5608 -123.9176 3.2738 0.0017 -3.4182

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