GENERAL INFO

Title: 000052232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 O 5
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: -916.872044687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6296 -0.2979 0.8106 3.7309

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5371 -109.2859 -113.4885 -5.1141 -4.9534 3.4123

JOB |

Energies

Energy Value Units
SCF Done: -916.872052560 Eh
Zero-point correction 0.251455 Eh
Thermal correction to Energy 0.270108 Eh
Thermal correction to Enthalpy 0.271052 Eh
Thermal correction to Gibbs Free Energy 0.202015 Eh
Sum of electronic and zero-point Energies -916.620597 Eh
Sum of electronic and thermal Energies -916.601945 Eh
Sum of electronic and thermal Enthalpies -916.601001 Eh
Sum of electronic and thermal Free Energies -916.670038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6129 0.3624 -0.8574 3.7309

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0078 -109.2035 -113.4051 5.5955 4.2795 3.4083

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