GENERAL INFO

Title: 000128275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 O 5
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: -1191.62472256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0456 -4.2062 1.0170 4.4519

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9707 -156.9338 -155.7202 -6.2892 5.4009 -4.4993

JOB |

Energies

Energy Value Units
SCF Done: -1191.62474650 Eh
Zero-point correction 0.448126 Eh
Thermal correction to Energy 0.474352 Eh
Thermal correction to Enthalpy 0.475297 Eh
Thermal correction to Gibbs Free Energy 0.394889 Eh
Sum of electronic and zero-point Energies -1191.176621 Eh
Sum of electronic and thermal Energies -1191.150394 Eh
Sum of electronic and thermal Enthalpies -1191.149450 Eh
Sum of electronic and thermal Free Energies -1191.229857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0547 4.1667 -1.1590 4.4516

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8334 -157.4393 -155.6346 6.1480 -5.4603 -4.1592

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