GENERAL INFO

Title: 000228020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142681
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: -959.276112001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0858 4.3895 0.2699 4.5299

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4288 -133.1723 -117.4781 -9.5875 -4.3136 1.2653

JOB |

Energies

Energy Value Units
SCF Done: -959.276047684 Eh
Zero-point correction 0.319272 Eh
Thermal correction to Energy 0.338817 Eh
Thermal correction to Enthalpy 0.339761 Eh
Thermal correction to Gibbs Free Energy 0.269918 Eh
Sum of electronic and zero-point Energies -958.956775 Eh
Sum of electronic and thermal Energies -958.937230 Eh
Sum of electronic and thermal Enthalpies -958.936286 Eh
Sum of electronic and thermal Free Energies -959.006129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2245 -4.2411 1.0150 4.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2008 -130.3330 -119.4602 11.4318 0.9822 4.9229

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