GENERAL INFO

Title: 000180519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109454
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: -844.859905560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6371 3.6298 -0.3207 6.7123

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2891 -113.2719 -118.9986 -16.0801 2.3643 0.8421

JOB |

Energies

Energy Value Units
SCF Done: -844.859910493 Eh
Zero-point correction 0.288613 Eh
Thermal correction to Energy 0.305123 Eh
Thermal correction to Enthalpy 0.306067 Eh
Thermal correction to Gibbs Free Energy 0.244589 Eh
Sum of electronic and zero-point Energies -844.571298 Eh
Sum of electronic and thermal Energies -844.554788 Eh
Sum of electronic and thermal Enthalpies -844.553844 Eh
Sum of electronic and thermal Free Energies -844.615322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5951 3.6914 0.3501 6.7122

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3465 -113.3685 -119.0194 15.9758 2.4505 -0.8739

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