GENERAL INFO

Title: 000226676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143818
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: -804.635072028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4525 0.4925 -2.1096 2.2131

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4889 -100.5479 -103.5344 5.1440 0.1418 -3.1195

JOB |

Energies

Energy Value Units
SCF Done: -804.635037965 Eh
Zero-point correction 0.250033 Eh
Thermal correction to Energy 0.266039 Eh
Thermal correction to Enthalpy 0.266983 Eh
Thermal correction to Gibbs Free Energy 0.206561 Eh
Sum of electronic and zero-point Energies -804.385005 Eh
Sum of electronic and thermal Energies -804.368999 Eh
Sum of electronic and thermal Enthalpies -804.368055 Eh
Sum of electronic and thermal Free Energies -804.428477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4421 -0.1877 2.1605 2.2132

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9816 -103.2024 -100.9379 -4.4854 -1.5610 3.0886

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