GENERAL INFO

Title: 000257634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26O4
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: -1115.27403589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7144 -2.5357 2.6711 6.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4046 -148.7405 -148.4879 7.9087 -5.3031 -4.4945

JOB |

Energies

Energy Value Units
SCF Done: -1115.27408131 Eh
Zero-point correction 0.424281 Eh
Thermal correction to Energy 0.447588 Eh
Thermal correction to Enthalpy 0.448532 Eh
Thermal correction to Gibbs Free Energy 0.371069 Eh
Sum of electronic and zero-point Energies -1114.849800 Eh
Sum of electronic and thermal Energies -1114.826493 Eh
Sum of electronic and thermal Enthalpies -1114.825549 Eh
Sum of electronic and thermal Free Energies -1114.903012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6394 2.7053 2.6638 6.7983

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4332 -148.6653 -148.8552 8.6832 5.7028 4.3758

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