GENERAL INFO

Title: 000057060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36133
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: -918.803206925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4134 1.1185 0.2218 2.6693

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4089 -103.7070 -127.6528 -10.9535 -3.8455 5.0149

JOB |

Energies

Energy Value Units
SCF Done: -918.803219849 Eh
Zero-point correction 0.270164 Eh
Thermal correction to Energy 0.287121 Eh
Thermal correction to Enthalpy 0.288065 Eh
Thermal correction to Gibbs Free Energy 0.226021 Eh
Sum of electronic and zero-point Energies -918.533056 Eh
Sum of electronic and thermal Energies -918.516099 Eh
Sum of electronic and thermal Enthalpies -918.515155 Eh
Sum of electronic and thermal Free Energies -918.577199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3974 1.1514 -0.2268 2.6692

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4624 -103.8291 -127.8110 11.2854 -3.8394 -4.6369

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