GENERAL INFO

Title: 000293135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14O6
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: -1182.26675197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0759 -1.9366 -3.0051 3.5759

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7260 -142.1073 -149.6911 -18.0158 -5.6017 -1.5547

JOB |

Energies

Energy Value Units
SCF Done: -1182.26672107 Eh
Zero-point correction 0.283832 Eh
Thermal correction to Energy 0.305747 Eh
Thermal correction to Enthalpy 0.306691 Eh
Thermal correction to Gibbs Free Energy 0.227715 Eh
Sum of electronic and zero-point Energies -1181.982889 Eh
Sum of electronic and thermal Energies -1181.960974 Eh
Sum of electronic and thermal Enthalpies -1181.960030 Eh
Sum of electronic and thermal Free Energies -1182.039006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1712 -2.0683 -2.9122 3.5760

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9210 -145.5983 -149.1077 -16.1489 -4.8460 -1.8687

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