GENERAL INFO

Title: 000105118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86870
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: -918.779156979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4530 -4.6187 0.1164 4.8433

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5431 -129.9378 -122.8119 12.1848 -0.0989 -0.0708

JOB |

Energies

Energy Value Units
SCF Done: -918.779152875 Eh
Zero-point correction 0.268959 Eh
Thermal correction to Energy 0.286204 Eh
Thermal correction to Enthalpy 0.287148 Eh
Thermal correction to Gibbs Free Energy 0.223836 Eh
Sum of electronic and zero-point Energies -918.510194 Eh
Sum of electronic and thermal Energies -918.492949 Eh
Sum of electronic and thermal Enthalpies -918.492005 Eh
Sum of electronic and thermal Free Energies -918.555317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4147 -4.6311 0.0964 4.8433

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4021 -129.8595 -122.8123 11.9769 -0.0523 -0.1141

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