GENERAL INFO

Title: 000138708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 O 2
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: -1037.51584918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1164 -0.9183 -4.0624 4.6718

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1985 -136.0820 -145.7159 5.1568 -2.8028 2.0981

JOB |

Energies

Energy Value Units
SCF Done: -1037.51586294 Eh
Zero-point correction 0.359839 Eh
Thermal correction to Energy 0.381549 Eh
Thermal correction to Enthalpy 0.382494 Eh
Thermal correction to Gibbs Free Energy 0.304694 Eh
Sum of electronic and zero-point Energies -1037.156023 Eh
Sum of electronic and thermal Energies -1037.134313 Eh
Sum of electronic and thermal Enthalpies -1037.133369 Eh
Sum of electronic and thermal Free Energies -1037.211169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1753 -0.6147 4.0879 4.6713

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2405 -137.5529 -145.3895 -3.7766 -1.1936 -3.3604

Report data Creative Commons License
This HTML file Creative Commons License