GENERAL INFO

Title: 000283768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28O2
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: -966.185406034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9865 -0.0661 1.4212 2.4434

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7050 -131.4937 -130.5135 -0.3682 -1.8164 2.6013

JOB |

Energies

Energy Value Units
SCF Done: -966.185388250 Eh
Zero-point correction 0.433245 Eh
Thermal correction to Energy 0.456906 Eh
Thermal correction to Enthalpy 0.457850 Eh
Thermal correction to Gibbs Free Energy 0.380059 Eh
Sum of electronic and zero-point Energies -965.752143 Eh
Sum of electronic and thermal Energies -965.728482 Eh
Sum of electronic and thermal Enthalpies -965.727538 Eh
Sum of electronic and thermal Free Energies -965.805329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1698 -0.5438 0.9842 2.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3248 -130.6485 -132.4936 0.9818 3.6673 -3.0543

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