GENERAL INFO

Title: 000107885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1116.49117779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8012 -0.8581 1.0197 1.5550

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6833 -148.6651 -149.3480 -13.8061 1.1301 3.2458

JOB |

Energies

Energy Value Units
SCF Done: -1116.49114476 Eh
Zero-point correction 0.445335 Eh
Thermal correction to Energy 0.470672 Eh
Thermal correction to Enthalpy 0.471616 Eh
Thermal correction to Gibbs Free Energy 0.389802 Eh
Sum of electronic and zero-point Energies -1116.045810 Eh
Sum of electronic and thermal Energies -1116.020473 Eh
Sum of electronic and thermal Enthalpies -1116.019529 Eh
Sum of electronic and thermal Free Energies -1116.101343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7900 0.8290 1.0520 1.5550

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5010 -148.7884 -149.5946 -13.7107 -1.6542 -3.3004

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