GENERAL INFO

Title: 000135872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70084
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: -844.853239236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7462 -6.1802 -0.7520 6.8046

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8864 -120.2775 -119.7073 -9.1684 -1.3413 0.8091

JOB |

Energies

Energy Value Units
SCF Done: -844.853282568 Eh
Zero-point correction 0.286248 Eh
Thermal correction to Energy 0.303817 Eh
Thermal correction to Enthalpy 0.304761 Eh
Thermal correction to Gibbs Free Energy 0.240823 Eh
Sum of electronic and zero-point Energies -844.567035 Eh
Sum of electronic and thermal Energies -844.549466 Eh
Sum of electronic and thermal Enthalpies -844.548522 Eh
Sum of electronic and thermal Free Energies -844.612460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7689 -6.2073 0.3117 6.8040

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4232 -120.5574 -120.0034 -8.8868 0.1824 0.9781

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