GENERAL INFO

Title: 000088838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 O 1
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: -807.763700611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5354 1.3434 -0.3166 1.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6676 -94.0010 -113.1963 -1.6864 3.7979 -4.9357

JOB |

Energies

Energy Value Units
SCF Done: -807.763642499 Eh
Zero-point correction 0.288864 Eh
Thermal correction to Energy 0.304546 Eh
Thermal correction to Enthalpy 0.305490 Eh
Thermal correction to Gibbs Free Energy 0.244295 Eh
Sum of electronic and zero-point Energies -807.474778 Eh
Sum of electronic and thermal Energies -807.459097 Eh
Sum of electronic and thermal Enthalpies -807.458152 Eh
Sum of electronic and thermal Free Energies -807.519347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6261 1.3307 0.1692 1.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9168 -94.0589 -114.9941 3.4063 4.3861 3.7187

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