GENERAL INFO

Title: 000261367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16O5
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: -1108.34281619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4008 -0.5918 0.9802 1.8092

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3221 -141.1287 -136.0434 6.6450 -9.0863 3.3918

JOB |

Energies

Energy Value Units
SCF Done: -1108.34278236 Eh
Zero-point correction 0.302201 Eh
Thermal correction to Energy 0.323390 Eh
Thermal correction to Enthalpy 0.324334 Eh
Thermal correction to Gibbs Free Energy 0.250796 Eh
Sum of electronic and zero-point Energies -1108.040581 Eh
Sum of electronic and thermal Energies -1108.019393 Eh
Sum of electronic and thermal Enthalpies -1108.018449 Eh
Sum of electronic and thermal Free Energies -1108.091986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3948 0.3299 -1.1032 1.8087

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3387 -139.2533 -138.2033 -5.7969 9.9755 4.0665

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