GENERAL INFO

Title: 000225755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28O5
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: -1191.57228912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4643 -2.2197 1.0790 4.2535

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.6984 -147.8401 -158.9415 -2.5928 -15.6853 3.1555

JOB |

Energies

Energy Value Units
SCF Done: -1191.57234444 Eh
Zero-point correction 0.449728 Eh
Thermal correction to Energy 0.475033 Eh
Thermal correction to Enthalpy 0.475977 Eh
Thermal correction to Gibbs Free Energy 0.396467 Eh
Sum of electronic and zero-point Energies -1191.122616 Eh
Sum of electronic and thermal Energies -1191.097311 Eh
Sum of electronic and thermal Enthalpies -1191.096367 Eh
Sum of electronic and thermal Free Energies -1191.175878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4548 2.3288 0.8574 4.2537

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.2287 -148.6363 -158.5711 -0.9170 16.8240 -4.3130

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