GENERAL INFO

Title: 000231142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H12O3
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: -955.660973669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2814 -0.1612 1.0194 1.0697

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2200 -123.0134 -128.6724 5.2441 -2.2413 -3.0338

JOB |

Energies

Energy Value Units
SCF Done: -955.660973637 Eh
Zero-point correction 0.253423 Eh
Thermal correction to Energy 0.269967 Eh
Thermal correction to Enthalpy 0.270911 Eh
Thermal correction to Gibbs Free Energy 0.208038 Eh
Sum of electronic and zero-point Energies -955.407551 Eh
Sum of electronic and thermal Energies -955.391007 Eh
Sum of electronic and thermal Enthalpies -955.390062 Eh
Sum of electronic and thermal Free Energies -955.452936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2688 0.2667 1.0005 1.0697

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6791 -122.0105 -129.3845 6.7509 1.7757 2.5354

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