GENERAL INFO

Title: 000169118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -766.590292077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1956 0.3528 -0.0340 1.2471

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8344 -95.8359 -99.5011 -13.2010 2.9923 1.2432

JOB |

Energies

Energy Value Units
SCF Done: -766.590280586 Eh
Zero-point correction 0.245175 Eh
Thermal correction to Energy 0.260860 Eh
Thermal correction to Enthalpy 0.261805 Eh
Thermal correction to Gibbs Free Energy 0.200953 Eh
Sum of electronic and zero-point Energies -766.345106 Eh
Sum of electronic and thermal Energies -766.329420 Eh
Sum of electronic and thermal Enthalpies -766.328476 Eh
Sum of electronic and thermal Free Energies -766.389327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1955 -0.3555 0.0298 1.2476

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7871 -96.1142 -99.1771 13.3680 -2.1909 1.2600

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