GENERAL INFO

Title: 000264477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24O
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: -1002.83337172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9625 -0.7910 -2.7976 3.0625

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8980 -144.4422 -147.0648 0.7807 7.3478 -2.6532

JOB |

Energies

Energy Value Units
SCF Done: -1002.83333571 Eh
Zero-point correction 0.409672 Eh
Thermal correction to Energy 0.430839 Eh
Thermal correction to Enthalpy 0.431783 Eh
Thermal correction to Gibbs Free Energy 0.356778 Eh
Sum of electronic and zero-point Energies -1002.423663 Eh
Sum of electronic and thermal Energies -1002.402497 Eh
Sum of electronic and thermal Enthalpies -1002.401553 Eh
Sum of electronic and thermal Free Energies -1002.476558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0235 -0.6979 -2.8012 3.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6468 -142.9077 -148.0312 -2.6422 -6.3200 0.2608

Report data Creative Commons License
This HTML file Creative Commons License