GENERAL INFO

Title: 000226025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134224
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: -1116.44564203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8391 -2.7344 -0.9293 3.0074

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.8647 -146.6210 -149.4098 11.7632 -9.8464 -4.6496

JOB |

Energies

Energy Value Units
SCF Done: -1116.44563740 Eh
Zero-point correction 0.446526 Eh
Thermal correction to Energy 0.470296 Eh
Thermal correction to Enthalpy 0.471241 Eh
Thermal correction to Gibbs Free Energy 0.395302 Eh
Sum of electronic and zero-point Energies -1115.999112 Eh
Sum of electronic and thermal Energies -1115.975341 Eh
Sum of electronic and thermal Enthalpies -1115.974397 Eh
Sum of electronic and thermal Free Energies -1116.050335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7890 2.7417 0.9517 3.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.3093 -145.7972 -149.6083 -10.2694 10.2153 -4.7181

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