GENERAL INFO

Title: 000227651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24O
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: -812.557565194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6606 -2.4640 -0.1345 5.2736

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8556 -114.2236 -121.6129 -10.7539 0.3330 1.4601

JOB |

Energies

Energy Value Units
SCF Done: -812.557524896 Eh
Zero-point correction 0.375453 Eh
Thermal correction to Energy 0.395632 Eh
Thermal correction to Enthalpy 0.396576 Eh
Thermal correction to Gibbs Free Energy 0.327787 Eh
Sum of electronic and zero-point Energies -812.182072 Eh
Sum of electronic and thermal Energies -812.161893 Eh
Sum of electronic and thermal Enthalpies -812.160949 Eh
Sum of electronic and thermal Free Energies -812.229738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7107 2.3664 0.1244 5.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6281 -113.1386 -121.7521 9.8962 -0.1565 0.0535

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