GENERAL INFO

Title: 000135586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68830
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: -918.760687322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1159 -0.0041 2.5586 2.7914

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3312 -104.5095 -133.7261 2.4859 -7.7608 6.4653

JOB |

Energies

Energy Value Units
SCF Done: -918.760700508 Eh
Zero-point correction 0.270784 Eh
Thermal correction to Energy 0.287290 Eh
Thermal correction to Enthalpy 0.288234 Eh
Thermal correction to Gibbs Free Energy 0.227175 Eh
Sum of electronic and zero-point Energies -918.489916 Eh
Sum of electronic and thermal Energies -918.473410 Eh
Sum of electronic and thermal Enthalpies -918.472466 Eh
Sum of electronic and thermal Free Energies -918.533526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1480 -0.0916 2.5429 2.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1815 -104.6534 -134.0698 1.5278 6.4366 -6.7223

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