GENERAL INFO

Title: 000247932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26O3
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: -1040.11429648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4178 2.2539 -0.6095 4.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.1498 -139.8877 -142.9558 6.8048 24.9147 4.7535

JOB |

Energies

Energy Value Units
SCF Done: -1040.11428877 Eh
Zero-point correction 0.420184 Eh
Thermal correction to Energy 0.442542 Eh
Thermal correction to Enthalpy 0.443486 Eh
Thermal correction to Gibbs Free Energy 0.370057 Eh
Sum of electronic and zero-point Energies -1039.694105 Eh
Sum of electronic and thermal Energies -1039.671747 Eh
Sum of electronic and thermal Enthalpies -1039.670803 Eh
Sum of electronic and thermal Free Energies -1039.744232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4110 2.2563 -0.6501 4.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7186 -139.6912 -143.5145 8.1125 25.0602 4.4506

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