GENERAL INFO

Title: 000107655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 O 3
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: -957.964521731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1787 0.1681 -1.1077 1.6262

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2472 -125.5589 -130.3222 -4.6278 -4.4177 -4.9799

JOB |

Energies

Energy Value Units
SCF Done: -957.964527636 Eh
Zero-point correction 0.297264 Eh
Thermal correction to Energy 0.315221 Eh
Thermal correction to Enthalpy 0.316165 Eh
Thermal correction to Gibbs Free Energy 0.252217 Eh
Sum of electronic and zero-point Energies -957.667263 Eh
Sum of electronic and thermal Energies -957.649306 Eh
Sum of electronic and thermal Enthalpies -957.648362 Eh
Sum of electronic and thermal Free Energies -957.712311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1759 -0.1903 -1.1071 1.6262

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9048 -125.3543 -130.5337 -4.6497 4.3348 4.9249

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