GENERAL INFO

Title: 000053434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33349
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: -918.770720675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9795 0.7175 1.7852 2.1590

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3882 -104.9007 -132.5221 -5.4049 -12.2022 -1.4245

JOB |

Energies

Energy Value Units
SCF Done: -918.770737693 Eh
Zero-point correction 0.271360 Eh
Thermal correction to Energy 0.287503 Eh
Thermal correction to Enthalpy 0.288447 Eh
Thermal correction to Gibbs Free Energy 0.228226 Eh
Sum of electronic and zero-point Energies -918.499378 Eh
Sum of electronic and thermal Energies -918.483235 Eh
Sum of electronic and thermal Enthalpies -918.482290 Eh
Sum of electronic and thermal Free Energies -918.542512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9350 0.7954 -1.7760 2.1589

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4582 -105.5215 -132.5439 5.5135 -11.5749 2.5586

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