GENERAL INFO

Title: 000182925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 O 3
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: -1041.30737817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3222 1.6193 -0.5873 1.7524

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4245 -149.1021 -134.6352 -2.7740 18.1285 -3.2182

JOB |

Energies

Energy Value Units
SCF Done: -1041.30730124 Eh
Zero-point correction 0.438766 Eh
Thermal correction to Energy 0.464302 Eh
Thermal correction to Enthalpy 0.465246 Eh
Thermal correction to Gibbs Free Energy 0.379749 Eh
Sum of electronic and zero-point Energies -1040.868535 Eh
Sum of electronic and thermal Energies -1040.842999 Eh
Sum of electronic and thermal Enthalpies -1040.842055 Eh
Sum of electronic and thermal Free Energies -1040.927553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2399 0.1190 -1.7316 1.7522

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6216 -139.2628 -144.7887 15.8974 8.4008 6.6362

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