GENERAL INFO

Title: 000191620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115088
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: -966.090645374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3602 -0.2150 3.7530 3.7764

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6565 -132.1570 -145.4828 6.5710 4.3531 -2.0300

JOB |

Energies

Energy Value Units
SCF Done: -966.090696075 Eh
Zero-point correction 0.437876 Eh
Thermal correction to Energy 0.459716 Eh
Thermal correction to Enthalpy 0.460660 Eh
Thermal correction to Gibbs Free Energy 0.389281 Eh
Sum of electronic and zero-point Energies -965.652820 Eh
Sum of electronic and thermal Energies -965.630980 Eh
Sum of electronic and thermal Enthalpies -965.630036 Eh
Sum of electronic and thermal Free Energies -965.701415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3945 -0.1382 3.7530 3.7762

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7466 -132.0910 -145.5948 6.5617 4.1078 -2.3206

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