GENERAL INFO

Title: 000105119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86869
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: -918.786279573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3340 -4.8514 -0.5936 5.4162

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0852 -128.9925 -122.8932 -10.9987 0.0925 -2.4864

JOB |

Energies

Energy Value Units
SCF Done: -918.786274378 Eh
Zero-point correction 0.268293 Eh
Thermal correction to Energy 0.285880 Eh
Thermal correction to Enthalpy 0.286824 Eh
Thermal correction to Gibbs Free Energy 0.223032 Eh
Sum of electronic and zero-point Energies -918.517981 Eh
Sum of electronic and thermal Energies -918.500395 Eh
Sum of electronic and thermal Enthalpies -918.499450 Eh
Sum of electronic and thermal Free Energies -918.563243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3568 -4.8315 0.6618 5.4163

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3003 -128.7012 -122.9412 11.2329 0.0787 2.5590

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