GENERAL INFO

Title: 000124268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 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: -1034.37282779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5925 -4.4117 2.1998 5.5699

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5954 -148.3060 -137.6751 -22.1322 -8.3915 -7.1264

JOB |

Energies

Energy Value Units
SCF Done: -1034.37283311 Eh
Zero-point correction 0.322695 Eh
Thermal correction to Energy 0.343180 Eh
Thermal correction to Enthalpy 0.344125 Eh
Thermal correction to Gibbs Free Energy 0.272876 Eh
Sum of electronic and zero-point Energies -1034.050138 Eh
Sum of electronic and thermal Energies -1034.029653 Eh
Sum of electronic and thermal Enthalpies -1034.028709 Eh
Sum of electronic and thermal Free Energies -1034.099957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6118 -4.3875 -2.2253 5.5699

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6652 -148.6168 -137.6915 22.3837 -7.8246 7.0952

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