GENERAL INFO

Title: 000119140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89242
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: -958.005858913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0293 -3.3757 -1.2834 3.7552

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6577 -114.9835 -137.5804 13.6401 6.5283 -10.4465

JOB |

Energies

Energy Value Units
SCF Done: -958.005860070 Eh
Zero-point correction 0.298049 Eh
Thermal correction to Energy 0.315960 Eh
Thermal correction to Enthalpy 0.316905 Eh
Thermal correction to Gibbs Free Energy 0.252561 Eh
Sum of electronic and zero-point Energies -957.707812 Eh
Sum of electronic and thermal Energies -957.689900 Eh
Sum of electronic and thermal Enthalpies -957.688955 Eh
Sum of electronic and thermal Free Energies -957.753299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0131 3.3667 -1.3193 3.7552

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0805 -115.0606 -137.6955 13.1628 -6.6975 10.2035

Report data Creative Commons License
This HTML file Creative Commons License