GENERAL INFO

Title: 000255564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30O4
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: -1117.63088328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8936 -3.4427 1.9423 4.3830

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2809 -150.8141 -154.7955 -10.9917 -14.6965 0.4912

JOB |

Energies

Energy Value Units
SCF Done: -1117.63090237 Eh
Zero-point correction 0.469702 Eh
Thermal correction to Energy 0.493769 Eh
Thermal correction to Enthalpy 0.494713 Eh
Thermal correction to Gibbs Free Energy 0.418209 Eh
Sum of electronic and zero-point Energies -1117.161200 Eh
Sum of electronic and thermal Energies -1117.137133 Eh
Sum of electronic and thermal Enthalpies -1117.136189 Eh
Sum of electronic and thermal Free Energies -1117.212693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9627 3.3381 2.0539 4.3833

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8482 -150.0804 -155.1522 -11.3016 14.1787 -0.4967

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