GENERAL INFO

Title: 000066532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39357
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: -844.879282558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1422 0.3156 0.0001 1.1850

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0891 -127.1791 -119.9641 -6.0016 -0.0012 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -844.879301088 Eh
Zero-point correction 0.286680 Eh
Thermal correction to Energy 0.303922 Eh
Thermal correction to Enthalpy 0.304866 Eh
Thermal correction to Gibbs Free Energy 0.242011 Eh
Sum of electronic and zero-point Energies -844.592622 Eh
Sum of electronic and thermal Energies -844.575379 Eh
Sum of electronic and thermal Enthalpies -844.574435 Eh
Sum of electronic and thermal Free Energies -844.637290 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1464 -0.2998 0.0000 1.1850

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6710 -127.0210 -119.9646 6.6446 0.0005 0.0002

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