GENERAL INFO

Title: 000219378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O3
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: -804.623232246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3715 0.3233 0.5640 0.7487

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7255 -96.6486 -110.4146 0.2373 1.2102 2.3448

JOB |

Energies

Energy Value Units
SCF Done: -804.623263399 Eh
Zero-point correction 0.249983 Eh
Thermal correction to Energy 0.266474 Eh
Thermal correction to Enthalpy 0.267418 Eh
Thermal correction to Gibbs Free Energy 0.205360 Eh
Sum of electronic and zero-point Energies -804.373280 Eh
Sum of electronic and thermal Energies -804.356790 Eh
Sum of electronic and thermal Enthalpies -804.355845 Eh
Sum of electronic and thermal Free Energies -804.417903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3973 -0.3968 0.4954 0.7487

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8431 -96.1965 -110.5925 0.2526 -2.1195 -0.5946

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