GENERAL INFO

Title: 000266865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16O3
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: -958.050803946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 2.8300 0.0151 2.8300

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0250 -129.4844 -127.9464 0.0203 -3.5858 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -958.050793459 Eh
Zero-point correction 0.297419 Eh
Thermal correction to Energy 0.315846 Eh
Thermal correction to Enthalpy 0.316790 Eh
Thermal correction to Gibbs Free Energy 0.248542 Eh
Sum of electronic and zero-point Energies -957.753375 Eh
Sum of electronic and thermal Energies -957.734947 Eh
Sum of electronic and thermal Enthalpies -957.734003 Eh
Sum of electronic and thermal Free Energies -957.802251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 -2.8305 -0.0001 2.8305

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5630 -127.0790 -127.4093 -0.0027 4.9862 0.0007

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