GENERAL INFO

Title: 000125013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1115.24249466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2859 1.3179 -1.1569 3.7246

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.4594 -140.9802 -145.5421 -9.0830 4.9688 4.5319

JOB |

Energies

Energy Value Units
SCF Done: -1115.24251308 Eh
Zero-point correction 0.429477 Eh
Thermal correction to Energy 0.450128 Eh
Thermal correction to Enthalpy 0.451073 Eh
Thermal correction to Gibbs Free Energy 0.381713 Eh
Sum of electronic and zero-point Energies -1114.813036 Eh
Sum of electronic and thermal Energies -1114.792385 Eh
Sum of electronic and thermal Enthalpies -1114.791440 Eh
Sum of electronic and thermal Free Energies -1114.860800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2986 1.2565 -1.1892 3.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.3819 -141.0770 -145.6091 -9.8853 4.8922 4.4632

Report data Creative Commons License
This HTML file Creative Commons License