GENERAL INFO

Title: 000187252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 O 2
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: -843.660771432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6727 1.6385 1.4821 2.3095

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6593 -105.5024 -120.5360 -4.9166 -9.2083 1.1293

JOB |

Energies

Energy Value Units
SCF Done: -843.660766986 Eh
Zero-point correction 0.266996 Eh
Thermal correction to Energy 0.282301 Eh
Thermal correction to Enthalpy 0.283245 Eh
Thermal correction to Gibbs Free Energy 0.224988 Eh
Sum of electronic and zero-point Energies -843.393771 Eh
Sum of electronic and thermal Energies -843.378466 Eh
Sum of electronic and thermal Enthalpies -843.377522 Eh
Sum of electronic and thermal Free Energies -843.435779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6729 1.6994 -1.4120 2.3096

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2874 -105.0714 -120.9748 5.1096 -8.4089 -0.4774

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