GENERAL INFO

Title: 000262095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168703
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: -804.575600844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5480 6.0494 0.0629 7.5686

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0436 -112.3097 -106.3919 4.8313 -0.6988 -0.3036

JOB |

Energies

Energy Value Units
SCF Done: -804.575636989 Eh
Zero-point correction 0.247515 Eh
Thermal correction to Energy 0.264382 Eh
Thermal correction to Enthalpy 0.265326 Eh
Thermal correction to Gibbs Free Energy 0.202633 Eh
Sum of electronic and zero-point Energies -804.328122 Eh
Sum of electronic and thermal Energies -804.311255 Eh
Sum of electronic and thermal Enthalpies -804.310311 Eh
Sum of electronic and thermal Free Energies -804.373004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4087 -6.1279 0.5404 7.5683

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3573 -112.4189 -106.4165 -5.7515 1.1390 0.4030

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