GENERAL INFO

Title: 000234444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138181
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: -1031.98220328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2075 2.4321 -1.9116 4.4562

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6339 -119.3438 -133.9881 7.7780 11.4785 6.8416

JOB |

Energies

Energy Value Units
SCF Done: -1031.98213712 Eh
Zero-point correction 0.277545 Eh
Thermal correction to Energy 0.297107 Eh
Thermal correction to Enthalpy 0.298051 Eh
Thermal correction to Gibbs Free Energy 0.225646 Eh
Sum of electronic and zero-point Energies -1031.704592 Eh
Sum of electronic and thermal Energies -1031.685030 Eh
Sum of electronic and thermal Enthalpies -1031.684086 Eh
Sum of electronic and thermal Free Energies -1031.756491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0203 -1.3203 1.3962 4.4559

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4954 -131.3691 -128.2713 -15.3504 -2.2851 2.0049

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