GENERAL INFO

Title: 000131569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -844.680091317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6782 2.3438 0.7555 9.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2218 -105.9376 -121.0947 9.5411 5.3654 4.7310

JOB |

Energies

Energy Value Units
SCF Done: -844.680083784 Eh
Zero-point correction 0.277682 Eh
Thermal correction to Energy 0.297731 Eh
Thermal correction to Enthalpy 0.298675 Eh
Thermal correction to Gibbs Free Energy 0.225633 Eh
Sum of electronic and zero-point Energies -844.402402 Eh
Sum of electronic and thermal Energies -844.382353 Eh
Sum of electronic and thermal Enthalpies -844.381409 Eh
Sum of electronic and thermal Free Energies -844.454451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7230 2.1375 -0.8445 9.0207

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4595 -106.0856 -120.7731 -8.8481 5.4713 -5.2951

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