GENERAL INFO

Title: 000054577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 O 3
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: -918.759537573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1956 -3.0540 -1.1746 3.4837

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4991 -109.8528 -130.7279 14.0009 5.7966 -12.4386

JOB |

Energies

Energy Value Units
SCF Done: -918.759541439 Eh
Zero-point correction 0.270278 Eh
Thermal correction to Energy 0.286742 Eh
Thermal correction to Enthalpy 0.287686 Eh
Thermal correction to Gibbs Free Energy 0.226566 Eh
Sum of electronic and zero-point Energies -918.489263 Eh
Sum of electronic and thermal Energies -918.472799 Eh
Sum of electronic and thermal Enthalpies -918.471855 Eh
Sum of electronic and thermal Free Energies -918.532975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2106 -3.0174 -1.2510 3.4836

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7509 -109.5769 -131.1831 13.2857 6.0924 -11.8976

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