GENERAL INFO

Title: 000213490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30O2
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: -967.362171375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2355 0.6916 -0.5604 1.5227

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7127 -132.4299 -139.3639 4.6326 -20.2781 -0.3631

JOB |

Energies

Energy Value Units
SCF Done: -967.362182964 Eh
Zero-point correction 0.461985 Eh
Thermal correction to Energy 0.483999 Eh
Thermal correction to Enthalpy 0.484944 Eh
Thermal correction to Gibbs Free Energy 0.412628 Eh
Sum of electronic and zero-point Energies -966.900198 Eh
Sum of electronic and thermal Energies -966.878184 Eh
Sum of electronic and thermal Enthalpies -966.877239 Eh
Sum of electronic and thermal Free Energies -966.949555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2384 -0.6983 -0.5451 1.5226

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6922 -132.4537 -139.3838 5.2741 20.2162 0.1499

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