GENERAL INFO

Title: 000167947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103210
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: -958.036629883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0746 -0.6200 0.8902 3.2604

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8441 -125.8809 -122.8301 -6.5716 0.4081 2.9028

JOB |

Energies

Energy Value Units
SCF Done: -958.036653352 Eh
Zero-point correction 0.295987 Eh
Thermal correction to Energy 0.315137 Eh
Thermal correction to Enthalpy 0.316081 Eh
Thermal correction to Gibbs Free Energy 0.248228 Eh
Sum of electronic and zero-point Energies -957.740667 Eh
Sum of electronic and thermal Energies -957.721516 Eh
Sum of electronic and thermal Enthalpies -957.720572 Eh
Sum of electronic and thermal Free Energies -957.788426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0594 0.0679 1.1259 3.2607

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6388 -122.4348 -126.6529 -4.9990 -3.8303 -2.6635

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