GENERAL INFO

Title: 000251732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154803
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: -966.148972202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8549 1.9694 -0.0965 2.7071

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8422 -133.1059 -138.4209 -0.5556 -0.3720 -0.4557

JOB |

Energies

Energy Value Units
SCF Done: -966.149023584 Eh
Zero-point correction 0.439111 Eh
Thermal correction to Energy 0.460082 Eh
Thermal correction to Enthalpy 0.461026 Eh
Thermal correction to Gibbs Free Energy 0.389719 Eh
Sum of electronic and zero-point Energies -965.709913 Eh
Sum of electronic and thermal Energies -965.688942 Eh
Sum of electronic and thermal Enthalpies -965.687998 Eh
Sum of electronic and thermal Free Energies -965.759304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8694 -1.9550 -0.1137 2.7073

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4008 -133.1498 -138.4423 -0.9261 0.6477 0.5829

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