GENERAL INFO

Title: 000243416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O4
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: -841.753617800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8814 0.3327 -0.7302 3.9634

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1939 -123.4545 -103.2110 10.8691 1.1665 -1.4256

JOB |

Energies

Energy Value Units
SCF Done: -841.753623284 Eh
Zero-point correction 0.250995 Eh
Thermal correction to Energy 0.266185 Eh
Thermal correction to Enthalpy 0.267129 Eh
Thermal correction to Gibbs Free Energy 0.209058 Eh
Sum of electronic and zero-point Energies -841.502628 Eh
Sum of electronic and thermal Energies -841.487439 Eh
Sum of electronic and thermal Enthalpies -841.486494 Eh
Sum of electronic and thermal Free Energies -841.544565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8909 0.3463 0.6694 3.9633

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5335 -123.3999 -103.2092 -10.7907 1.5384 1.7653

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