GENERAL INFO

Title: 000137607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -692.407713255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8143 2.3884 0.7486 3.0913

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5846 -110.1521 -96.4348 -6.0501 0.6044 -10.3337

JOB |

Energies

Energy Value Units
SCF Done: -692.407695174 Eh
Zero-point correction 0.249014 Eh
Thermal correction to Energy 0.263134 Eh
Thermal correction to Enthalpy 0.264078 Eh
Thermal correction to Gibbs Free Energy 0.207393 Eh
Sum of electronic and zero-point Energies -692.158681 Eh
Sum of electronic and thermal Energies -692.144561 Eh
Sum of electronic and thermal Enthalpies -692.143617 Eh
Sum of electronic and thermal Free Energies -692.200302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5975 -1.4617 -0.8216 3.0917

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8178 -99.9784 -98.5841 11.0775 4.7778 -9.6750

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