GENERAL INFO

Title: 000278619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18O4
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: -1034.41836711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.0947 -0.0006 1.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9681 -134.5591 -137.1925 -0.0080 -10.6663 0.0044

JOB |

Energies

Energy Value Units
SCF Done: -1034.41837085 Eh
Zero-point correction 0.324239 Eh
Thermal correction to Energy 0.343754 Eh
Thermal correction to Enthalpy 0.344698 Eh
Thermal correction to Gibbs Free Energy 0.271926 Eh
Sum of electronic and zero-point Energies -1034.094132 Eh
Sum of electronic and thermal Energies -1034.074617 Eh
Sum of electronic and thermal Enthalpies -1034.073673 Eh
Sum of electronic and thermal Free Energies -1034.146445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0017 1.0951 1.0951

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7722 -135.3896 -134.8561 -13.6604 -0.0166 -0.0017

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