GENERAL INFO

Title: 000256998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14O4
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: -1031.99877058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3052 4.2911 0.7141 4.5417

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9046 -124.5754 -137.6146 -10.4178 -1.8039 2.3415

JOB |

Energies

Energy Value Units
SCF Done: -1031.99883040 Eh
Zero-point correction 0.276749 Eh
Thermal correction to Energy 0.296613 Eh
Thermal correction to Enthalpy 0.297557 Eh
Thermal correction to Gibbs Free Energy 0.225382 Eh
Sum of electronic and zero-point Energies -1031.722081 Eh
Sum of electronic and thermal Energies -1031.702217 Eh
Sum of electronic and thermal Enthalpies -1031.701273 Eh
Sum of electronic and thermal Free Energies -1031.773448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8395 4.4632 0.0117 4.5415

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0763 -121.6921 -138.0231 11.0294 -0.0233 0.0264

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