GENERAL INFO

Title: 000148521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 30 O 1
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: -1082.51305555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9839 1.0853 0.4818 1.5421

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1211 -159.8528 -155.0258 2.9351 0.6629 1.9044

JOB |

Energies

Energy Value Units
SCF Done: -1082.51302896 Eh
Zero-point correction 0.482411 Eh
Thermal correction to Energy 0.508876 Eh
Thermal correction to Enthalpy 0.509820 Eh
Thermal correction to Gibbs Free Energy 0.424059 Eh
Sum of electronic and zero-point Energies -1082.030618 Eh
Sum of electronic and thermal Energies -1082.004153 Eh
Sum of electronic and thermal Enthalpies -1082.003209 Eh
Sum of electronic and thermal Free Energies -1082.088970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0657 1.0632 0.3352 1.5422

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4586 -159.6398 -155.6956 2.9342 0.3901 2.5552

Report data Creative Commons License
This HTML file Creative Commons License