GENERAL INFO

Title: 000227569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24O2
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: -887.664756078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2520 -0.3516 -2.8013 3.0884

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9012 -118.3981 -119.9571 3.7592 -8.2219 -8.1749

JOB |

Energies

Energy Value Units
SCF Done: -887.664746547 Eh
Zero-point correction 0.379700 Eh
Thermal correction to Energy 0.401213 Eh
Thermal correction to Enthalpy 0.402157 Eh
Thermal correction to Gibbs Free Energy 0.328254 Eh
Sum of electronic and zero-point Energies -887.285047 Eh
Sum of electronic and thermal Energies -887.263534 Eh
Sum of electronic and thermal Enthalpies -887.262590 Eh
Sum of electronic and thermal Free Energies -887.336493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3679 0.4825 2.7267 3.0885

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3756 -119.2556 -120.8676 -4.6624 9.0977 -7.5100

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