GENERAL INFO

Title: 000165305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 O 4
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: -840.512835980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6535 4.7876 -0.3268 8.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2993 -94.6283 -105.9464 19.5107 -2.2153 0.0862

JOB |

Energies

Energy Value Units
SCF Done: -840.512794817 Eh
Zero-point correction 0.225612 Eh
Thermal correction to Energy 0.241911 Eh
Thermal correction to Enthalpy 0.242855 Eh
Thermal correction to Gibbs Free Energy 0.181770 Eh
Sum of electronic and zero-point Energies -840.287183 Eh
Sum of electronic and thermal Energies -840.270884 Eh
Sum of electronic and thermal Enthalpies -840.269939 Eh
Sum of electronic and thermal Free Energies -840.331025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3516 -5.1914 0.0450 8.2034

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8683 -96.6561 -105.8835 -19.6543 0.0087 0.1236

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