GENERAL INFO

Title: 000205831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28O4
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: -1192.60236926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5377 -0.7051 2.6543 3.1475

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5112 -151.2743 -159.6081 -4.4954 -0.2074 10.2803

JOB |

Energies

Energy Value Units
SCF Done: -1192.60221971 Eh
Zero-point correction 0.456235 Eh
Thermal correction to Energy 0.483797 Eh
Thermal correction to Enthalpy 0.484742 Eh
Thermal correction to Gibbs Free Energy 0.392893 Eh
Sum of electronic and zero-point Energies -1192.145985 Eh
Sum of electronic and thermal Energies -1192.118422 Eh
Sum of electronic and thermal Enthalpies -1192.117478 Eh
Sum of electronic and thermal Free Energies -1192.209327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4875 -0.5141 -2.7252 3.1470

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6753 -149.5440 -163.7641 3.2915 -0.9081 -8.5095

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