GENERAL INFO

Title: 000126634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65359
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: -1115.21295081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9344 -5.2969 -0.8848 5.4510

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5171 -166.0514 -145.4406 4.4625 -3.3480 0.0241

JOB |

Energies

Energy Value Units
SCF Done: -1115.21294087 Eh
Zero-point correction 0.420634 Eh
Thermal correction to Energy 0.445793 Eh
Thermal correction to Enthalpy 0.446737 Eh
Thermal correction to Gibbs Free Energy 0.367156 Eh
Sum of electronic and zero-point Energies -1114.792307 Eh
Sum of electronic and thermal Energies -1114.767148 Eh
Sum of electronic and thermal Enthalpies -1114.766204 Eh
Sum of electronic and thermal Free Energies -1114.845785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0654 -5.2944 -0.7397 5.4509

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4174 -166.3962 -145.4102 3.4576 -3.7007 0.4224

Report data Creative Commons License
This HTML file Creative Commons License