GENERAL INFO

Title: 000268009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28O3
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: -1041.33481561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2355 -5.4271 2.5821 7.3526

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4093 -158.2115 -146.7479 -22.7292 6.9775 3.5643

JOB |

Energies

Energy Value Units
SCF Done: -1041.33470883 Eh
Zero-point correction 0.438648 Eh
Thermal correction to Energy 0.463659 Eh
Thermal correction to Enthalpy 0.464603 Eh
Thermal correction to Gibbs Free Energy 0.381497 Eh
Sum of electronic and zero-point Energies -1040.896061 Eh
Sum of electronic and thermal Energies -1040.871050 Eh
Sum of electronic and thermal Enthalpies -1040.870106 Eh
Sum of electronic and thermal Free Energies -1040.953211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3070 5.1925 -2.9236 7.3525

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2824 -157.5362 -147.2707 22.9288 -8.3538 4.3314

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