GENERAL INFO

Title: 000270398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24O6
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: -1264.32414255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8620 -2.1161 -1.5531 2.7628

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.8087 -141.8106 -156.3130 19.2580 20.4232 6.5824

JOB |

Energies

Energy Value Units
SCF Done: -1264.32413714 Eh
Zero-point correction 0.404952 Eh
Thermal correction to Energy 0.433179 Eh
Thermal correction to Enthalpy 0.434123 Eh
Thermal correction to Gibbs Free Energy 0.342030 Eh
Sum of electronic and zero-point Energies -1263.919185 Eh
Sum of electronic and thermal Energies -1263.890958 Eh
Sum of electronic and thermal Enthalpies -1263.890014 Eh
Sum of electronic and thermal Free Energies -1263.982107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8454 2.1757 1.4783 2.7629

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0628 -142.0399 -156.6497 -19.6517 -19.6196 5.8913

Report data Creative Commons License
This HTML file Creative Commons License