GENERAL INFO

Title: 000182922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 O 2
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: -966.173641324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9590 -0.3654 -1.0777 1.4882

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7381 -134.1046 -139.2604 7.1142 -7.7946 -7.0029

JOB |

Energies

Energy Value Units
SCF Done: -966.173593200 Eh
Zero-point correction 0.434022 Eh
Thermal correction to Energy 0.458378 Eh
Thermal correction to Enthalpy 0.459322 Eh
Thermal correction to Gibbs Free Energy 0.377056 Eh
Sum of electronic and zero-point Energies -965.739571 Eh
Sum of electronic and thermal Energies -965.715215 Eh
Sum of electronic and thermal Enthalpies -965.714271 Eh
Sum of electronic and thermal Free Energies -965.796538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9446 -0.4246 -1.0688 1.4882

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3195 -129.8649 -143.6365 10.3140 1.7338 -1.5178

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