GENERAL INFO

Title: 000068273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 3
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: -842.655185853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1883 -1.5692 2.1728 4.1652

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6297 -102.5305 -116.4941 1.8421 4.7303 -3.5479

JOB |

Energies

Energy Value Units
SCF Done: -842.655191537 Eh
Zero-point correction 0.254794 Eh
Thermal correction to Energy 0.272289 Eh
Thermal correction to Enthalpy 0.273233 Eh
Thermal correction to Gibbs Free Energy 0.205168 Eh
Sum of electronic and zero-point Energies -842.400397 Eh
Sum of electronic and thermal Energies -842.382902 Eh
Sum of electronic and thermal Enthalpies -842.381958 Eh
Sum of electronic and thermal Free Energies -842.450024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1909 1.7199 2.0520 4.1654

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9514 -102.2724 -116.8521 1.6153 -4.7091 2.4757

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