GENERAL INFO

Title: 000160682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 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: -960.238601328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6199 -1.6935 -2.6658 3.2185

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6930 -112.9186 -141.7970 -0.9858 -7.3849 5.2250

JOB |

Energies

Energy Value Units
SCF Done: -960.238602302 Eh
Zero-point correction 0.328307 Eh
Thermal correction to Energy 0.347060 Eh
Thermal correction to Enthalpy 0.348004 Eh
Thermal correction to Gibbs Free Energy 0.281861 Eh
Sum of electronic and zero-point Energies -959.910295 Eh
Sum of electronic and thermal Energies -959.891542 Eh
Sum of electronic and thermal Enthalpies -959.890598 Eh
Sum of electronic and thermal Free Energies -959.956741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6241 1.6943 -2.6643 3.2185

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7597 -113.2611 -141.6810 -1.0577 7.5305 -4.9736

Report data Creative Commons License
This HTML file Creative Commons License