GENERAL INFO

Title: 000190649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 30 O 4
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: -1307.92514384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3650 2.3600 0.1471 5.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6308 -187.5605 -171.2174 1.3353 -2.9195 -7.8121

JOB |

Energies

Energy Value Units
SCF Done: -1307.92518298 Eh
Zero-point correction 0.488738 Eh
Thermal correction to Energy 0.519077 Eh
Thermal correction to Enthalpy 0.520021 Eh
Thermal correction to Gibbs Free Energy 0.425265 Eh
Sum of electronic and zero-point Energies -1307.436445 Eh
Sum of electronic and thermal Energies -1307.406106 Eh
Sum of electronic and thermal Enthalpies -1307.405162 Eh
Sum of electronic and thermal Free Energies -1307.499918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3132 2.2554 1.0299 5.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1165 -185.9051 -173.2165 1.8968 0.0956 -8.8983

Report data Creative Commons License
This HTML file Creative Commons License