GENERAL INFO

Title: 000272972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18O3
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: -959.228365709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4666 -1.7796 3.6446 4.7470

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2730 -128.7696 -129.3084 -0.8783 -7.6034 3.4121

JOB |

Energies

Energy Value Units
SCF Done: -959.228361108 Eh
Zero-point correction 0.316904 Eh
Thermal correction to Energy 0.336922 Eh
Thermal correction to Enthalpy 0.337866 Eh
Thermal correction to Gibbs Free Energy 0.266239 Eh
Sum of electronic and zero-point Energies -958.911457 Eh
Sum of electronic and thermal Energies -958.891440 Eh
Sum of electronic and thermal Enthalpies -958.890495 Eh
Sum of electronic and thermal Free Energies -958.962122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5097 -0.2855 -4.0189 4.7468

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8442 -126.9900 -131.6213 1.8981 -7.1386 -1.6376

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