GENERAL INFO

Title: 000271644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14O7
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: -1257.46752251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7353 -1.4621 2.3222 2.8409

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6477 -157.1950 -154.7984 24.8594 21.8238 -9.5755

JOB |

Energies

Energy Value Units
SCF Done: -1257.46748294 Eh
Zero-point correction 0.286722 Eh
Thermal correction to Energy 0.309154 Eh
Thermal correction to Enthalpy 0.310099 Eh
Thermal correction to Gibbs Free Energy 0.235041 Eh
Sum of electronic and zero-point Energies -1257.180761 Eh
Sum of electronic and thermal Energies -1257.158329 Eh
Sum of electronic and thermal Enthalpies -1257.157384 Eh
Sum of electronic and thermal Free Energies -1257.232442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6939 -0.1325 -2.7520 2.8412

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7933 -164.0201 -147.0483 -33.3528 -3.1563 -2.1998

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