GENERAL INFO

Title: 000249585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H34O2
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: -893.592557843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7794 -0.6850 -0.8212 2.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3767 -128.3842 -130.8402 -15.6378 -11.2289 -0.4518

JOB |

Energies

Energy Value Units
SCF Done: -893.592475124 Eh
Zero-point correction 0.486942 Eh
Thermal correction to Energy 0.514082 Eh
Thermal correction to Enthalpy 0.515026 Eh
Thermal correction to Gibbs Free Energy 0.421277 Eh
Sum of electronic and zero-point Energies -893.105533 Eh
Sum of electronic and thermal Energies -893.078393 Eh
Sum of electronic and thermal Enthalpies -893.077449 Eh
Sum of electronic and thermal Free Energies -893.171198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7848 0.8413 0.6376 2.9782

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0307 -128.7287 -130.3251 17.9056 7.4578 -0.6857

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