GENERAL INFO

Title: 000198261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -765.376370523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1019 0.4077 0.7946 1.4184

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9251 -94.6806 -96.7030 -2.9192 -3.2695 -2.3973

JOB |

Energies

Energy Value Units
SCF Done: -765.376423659 Eh
Zero-point correction 0.222507 Eh
Thermal correction to Energy 0.237497 Eh
Thermal correction to Enthalpy 0.238441 Eh
Thermal correction to Gibbs Free Energy 0.178312 Eh
Sum of electronic and zero-point Energies -765.153916 Eh
Sum of electronic and thermal Energies -765.138927 Eh
Sum of electronic and thermal Enthalpies -765.137983 Eh
Sum of electronic and thermal Free Energies -765.198112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1111 0.3365 0.8150 1.4184

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1431 -94.1195 -97.3293 -2.7421 -3.1366 -2.1080

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