GENERAL INFO

Title: 000251590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28O3
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: -1041.29118626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5956 -0.2287 1.3738 2.1179

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5559 -144.7557 -140.4068 9.5765 6.1780 -2.3633

JOB |

Energies

Energy Value Units
SCF Done: -1041.29105868 Eh
Zero-point correction 0.443128 Eh
Thermal correction to Energy 0.466229 Eh
Thermal correction to Enthalpy 0.467173 Eh
Thermal correction to Gibbs Free Energy 0.390529 Eh
Sum of electronic and zero-point Energies -1040.847930 Eh
Sum of electronic and thermal Energies -1040.824830 Eh
Sum of electronic and thermal Enthalpies -1040.823886 Eh
Sum of electronic and thermal Free Energies -1040.900529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5545 -0.2768 -1.4115 2.1179

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5739 -144.7161 -140.8155 -9.2215 6.5078 2.8869

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