GENERAL INFO

Title: 000227797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H30O
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: -816.113739853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5111 0.5760 1.4527 1.6442

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4156 -124.3439 -123.3607 4.4517 5.7883 -1.3208

JOB |

Energies

Energy Value Units
SCF Done: -816.113757895 Eh
Zero-point correction 0.448625 Eh
Thermal correction to Energy 0.467415 Eh
Thermal correction to Enthalpy 0.468359 Eh
Thermal correction to Gibbs Free Energy 0.404057 Eh
Sum of electronic and zero-point Energies -815.665133 Eh
Sum of electronic and thermal Energies -815.646343 Eh
Sum of electronic and thermal Enthalpies -815.645399 Eh
Sum of electronic and thermal Free Energies -815.709701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5092 0.5612 1.4593 1.6443

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4808 -124.3421 -123.3672 4.3582 5.7200 -1.3160

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