GENERAL INFO

Title: 000225893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134312
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: -1115.19518918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8567 -0.6790 -1.6064 1.9431

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0711 -134.7700 -152.0095 1.3587 -4.0578 -3.4153

JOB |

Energies

Energy Value Units
SCF Done: -1115.19525530 Eh
Zero-point correction 0.417696 Eh
Thermal correction to Energy 0.444457 Eh
Thermal correction to Enthalpy 0.445401 Eh
Thermal correction to Gibbs Free Energy 0.357648 Eh
Sum of electronic and zero-point Energies -1114.777559 Eh
Sum of electronic and thermal Energies -1114.750799 Eh
Sum of electronic and thermal Enthalpies -1114.749854 Eh
Sum of electronic and thermal Free Energies -1114.837607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8110 0.4614 1.7036 1.9424

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6624 -134.9041 -152.6665 -2.9351 2.9568 1.0379

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