GENERAL INFO

Title: 000189726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 O 4
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: -1036.81111591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2880 2.1039 -2.5597 3.3259

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4270 -143.2983 -136.0177 -4.2979 -11.3629 -3.8726

JOB |

Energies

Energy Value Units
SCF Done: -1036.81120241 Eh
Zero-point correction 0.366996 Eh
Thermal correction to Energy 0.388979 Eh
Thermal correction to Enthalpy 0.389923 Eh
Thermal correction to Gibbs Free Energy 0.316803 Eh
Sum of electronic and zero-point Energies -1036.444207 Eh
Sum of electronic and thermal Energies -1036.422224 Eh
Sum of electronic and thermal Enthalpies -1036.421279 Eh
Sum of electronic and thermal Free Energies -1036.494399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2980 -2.3296 2.3546 3.3256

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7964 -142.8240 -137.1434 3.4604 11.8137 -4.7582

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