GENERAL INFO

Title: 000138485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72077
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: -844.864054375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8999 -6.3920 0.0005 6.4550

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3912 -125.0032 -119.7809 -4.3921 -0.0123 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -844.864049875 Eh
Zero-point correction 0.286441 Eh
Thermal correction to Energy 0.304073 Eh
Thermal correction to Enthalpy 0.305017 Eh
Thermal correction to Gibbs Free Energy 0.238680 Eh
Sum of electronic and zero-point Energies -844.577608 Eh
Sum of electronic and thermal Energies -844.559977 Eh
Sum of electronic and thermal Enthalpies -844.559032 Eh
Sum of electronic and thermal Free Energies -844.625370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9633 -6.3827 0.0005 6.4550

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6713 -124.2416 -119.7809 -5.2821 -0.0119 0.0028

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