GENERAL INFO

Title: 000228546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28O4
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: -1116.44611352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4590 -0.5486 -0.7040 8.5060

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7244 -139.0308 -154.1857 -9.4821 -1.3610 -0.4007

JOB |

Energies

Energy Value Units
SCF Done: -1116.44612402 Eh
Zero-point correction 0.439306 Eh
Thermal correction to Energy 0.467209 Eh
Thermal correction to Enthalpy 0.468153 Eh
Thermal correction to Gibbs Free Energy 0.377603 Eh
Sum of electronic and zero-point Energies -1116.006818 Eh
Sum of electronic and thermal Energies -1115.978915 Eh
Sum of electronic and thermal Enthalpies -1115.977971 Eh
Sum of electronic and thermal Free Energies -1116.068521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4595 -0.5164 -0.7176 8.5055

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4450 -138.9526 -154.1193 -9.3596 -0.9515 -0.7264

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