GENERAL INFO

Title: 000287625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22O4
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: -1112.90694473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8863 2.0279 1.7840 3.2944

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1356 -144.1250 -147.6021 -25.5558 -10.2644 -4.6074

JOB |

Energies

Energy Value Units
SCF Done: -1112.90694103 Eh
Zero-point correction 0.379681 Eh
Thermal correction to Energy 0.402672 Eh
Thermal correction to Enthalpy 0.403616 Eh
Thermal correction to Gibbs Free Energy 0.326670 Eh
Sum of electronic and zero-point Energies -1112.527260 Eh
Sum of electronic and thermal Energies -1112.504269 Eh
Sum of electronic and thermal Enthalpies -1112.503325 Eh
Sum of electronic and thermal Free Energies -1112.580271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8358 2.0448 -1.8170 3.2944

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7992 -144.9595 -147.8741 25.0030 -10.2357 4.9382

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