GENERAL INFO

Title: 000187316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 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: -841.277273758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3355 -2.9410 0.0009 8.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0229 -98.9386 -118.9100 12.8258 -0.0035 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -841.277272790 Eh
Zero-point correction 0.221961 Eh
Thermal correction to Energy 0.236196 Eh
Thermal correction to Enthalpy 0.237141 Eh
Thermal correction to Gibbs Free Energy 0.180506 Eh
Sum of electronic and zero-point Energies -841.055312 Eh
Sum of electronic and thermal Energies -841.041076 Eh
Sum of electronic and thermal Enthalpies -841.040132 Eh
Sum of electronic and thermal Free Energies -841.096767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3384 -2.9330 0.0009 8.8392

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5184 -98.9372 -118.9100 12.7291 -0.0030 -0.0006

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