GENERAL INFO

Title: 000137411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71041
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: -958.045031031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1802 -0.1354 1.3803 5.3626

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3826 -108.4994 -136.7252 10.8588 4.9631 2.8058

JOB |

Energies

Energy Value Units
SCF Done: -958.045029149 Eh
Zero-point correction 0.297888 Eh
Thermal correction to Energy 0.316352 Eh
Thermal correction to Enthalpy 0.317296 Eh
Thermal correction to Gibbs Free Energy 0.251789 Eh
Sum of electronic and zero-point Energies -957.747141 Eh
Sum of electronic and thermal Energies -957.728677 Eh
Sum of electronic and thermal Enthalpies -957.727733 Eh
Sum of electronic and thermal Free Energies -957.793240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1822 0.2768 -1.3514 5.3627

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7793 -109.1305 -136.3332 -10.4298 -5.6754 4.1627

Report data Creative Commons License
This HTML file Creative Commons License