GENERAL INFO

Title: 000226621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143859
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: -1115.28211219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8834 -2.1363 -1.9739 4.8519

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8517 -151.2619 -148.7975 -6.4100 -12.9990 5.0710

JOB |

Energies

Energy Value Units
SCF Done: -1115.28213724 Eh
Zero-point correction 0.424863 Eh
Thermal correction to Energy 0.448012 Eh
Thermal correction to Enthalpy 0.448956 Eh
Thermal correction to Gibbs Free Energy 0.373404 Eh
Sum of electronic and zero-point Energies -1114.857274 Eh
Sum of electronic and thermal Energies -1114.834126 Eh
Sum of electronic and thermal Enthalpies -1114.833181 Eh
Sum of electronic and thermal Free Energies -1114.908733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8698 2.2299 1.8964 4.8522

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0016 -150.7833 -149.4919 7.1421 13.1297 5.0573

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