GENERAL INFO

Title: 000263321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18O4
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: -1034.40450743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0582 0.8549 4.2336 4.3194

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2838 -122.9573 -138.0325 9.2314 17.4736 -4.2958

JOB |

Energies

Energy Value Units
SCF Done: -1034.40441676 Eh
Zero-point correction 0.323577 Eh
Thermal correction to Energy 0.344022 Eh
Thermal correction to Enthalpy 0.344966 Eh
Thermal correction to Gibbs Free Energy 0.272721 Eh
Sum of electronic and zero-point Energies -1034.080840 Eh
Sum of electronic and thermal Energies -1034.060395 Eh
Sum of electronic and thermal Enthalpies -1034.059451 Eh
Sum of electronic and thermal Free Energies -1034.131696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2093 -0.6182 -4.2700 4.3196

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7689 -124.3226 -139.4207 -8.1722 -17.0105 -5.3203

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