GENERAL INFO

Title: 000113326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87653
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: -958.011237636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6158 2.2381 -0.3536 3.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7464 -115.9846 -126.8630 11.2432 -0.6464 1.7425

JOB |

Energies

Energy Value Units
SCF Done: -958.011291830 Eh
Zero-point correction 0.295502 Eh
Thermal correction to Energy 0.314378 Eh
Thermal correction to Enthalpy 0.315322 Eh
Thermal correction to Gibbs Free Energy 0.245386 Eh
Sum of electronic and zero-point Energies -957.715789 Eh
Sum of electronic and thermal Energies -957.696914 Eh
Sum of electronic and thermal Enthalpies -957.695970 Eh
Sum of electronic and thermal Free Energies -957.765905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1654 2.6932 -0.1801 3.4604

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1126 -112.4684 -126.6493 10.7826 -0.1473 2.6448

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