GENERAL INFO

Title: 000229143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H30O2
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: -891.281806307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6892 -0.1959 -1.7147 1.8584

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6108 -130.7569 -129.1627 5.8218 10.3625 0.3999

JOB |

Energies

Energy Value Units
SCF Done: -891.281719946 Eh
Zero-point correction 0.444895 Eh
Thermal correction to Energy 0.468899 Eh
Thermal correction to Enthalpy 0.469843 Eh
Thermal correction to Gibbs Free Energy 0.386479 Eh
Sum of electronic and zero-point Energies -890.836825 Eh
Sum of electronic and thermal Energies -890.812821 Eh
Sum of electronic and thermal Enthalpies -890.811877 Eh
Sum of electronic and thermal Free Energies -890.895241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7306 0.2902 1.6840 1.8584

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2511 -130.8480 -128.3902 -6.3745 -10.4083 0.4632

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