GENERAL INFO

Title: 000156233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 O 4
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: -1032.01420826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2040 6.2606 -0.7244 6.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3229 -127.5131 -124.7767 3.9711 2.6751 1.8254

JOB |

Energies

Energy Value Units
SCF Done: -1032.01418568 Eh
Zero-point correction 0.278071 Eh
Thermal correction to Energy 0.297599 Eh
Thermal correction to Enthalpy 0.298543 Eh
Thermal correction to Gibbs Free Energy 0.228183 Eh
Sum of electronic and zero-point Energies -1031.736115 Eh
Sum of electronic and thermal Energies -1031.716587 Eh
Sum of electronic and thermal Enthalpies -1031.715643 Eh
Sum of electronic and thermal Free Energies -1031.786002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2649 -6.1623 -1.2158 6.6770

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5617 -128.9035 -124.2417 -3.9866 -3.3278 0.6364

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