GENERAL INFO

Title: 000240702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22O3
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: -961.638227438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.0162 0.0018 0.0163

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5304 -124.7082 -136.2830 0.0524 1.1097 0.0520

JOB |

Energies

Energy Value Units
SCF Done: -961.638217618 Eh
Zero-point correction 0.360440 Eh
Thermal correction to Energy 0.382724 Eh
Thermal correction to Enthalpy 0.383668 Eh
Thermal correction to Gibbs Free Energy 0.305039 Eh
Sum of electronic and zero-point Energies -961.277778 Eh
Sum of electronic and thermal Energies -961.255493 Eh
Sum of electronic and thermal Enthalpies -961.254549 Eh
Sum of electronic and thermal Free Energies -961.333179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.0161 0.0019 0.0163

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5021 -124.7012 -136.3115 0.0009 -0.2805 -0.0014

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