GENERAL INFO

Title: 000252378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26O3
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: -963.993484111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1818 0.0468 0.0705 4.1827

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4153 -131.7583 -136.2908 2.2352 21.0339 7.3799

JOB |

Energies

Energy Value Units
SCF Done: -963.993489975 Eh
Zero-point correction 0.413013 Eh
Thermal correction to Energy 0.432299 Eh
Thermal correction to Enthalpy 0.433244 Eh
Thermal correction to Gibbs Free Energy 0.367401 Eh
Sum of electronic and zero-point Energies -963.580477 Eh
Sum of electronic and thermal Energies -963.561191 Eh
Sum of electronic and thermal Enthalpies -963.560246 Eh
Sum of electronic and thermal Free Energies -963.626089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1822 0.0273 -0.0552 4.1827

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0619 -131.4541 -136.7641 -2.9209 21.1448 -7.1565

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