GENERAL INFO

Title: 000008560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -841.672926654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4901 -0.2344 -2.4062 3.4706

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7104 -85.8636 -109.1219 1.0440 6.6261 -3.1683

JOB |

Energies

Energy Value Units
SCF Done: -841.672893947 Eh
Zero-point correction 0.245156 Eh
Thermal correction to Energy 0.263468 Eh
Thermal correction to Enthalpy 0.264412 Eh
Thermal correction to Gibbs Free Energy 0.194198 Eh
Sum of electronic and zero-point Energies -841.427738 Eh
Sum of electronic and thermal Energies -841.409426 Eh
Sum of electronic and thermal Enthalpies -841.408482 Eh
Sum of electronic and thermal Free Energies -841.478696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5056 -0.6621 -2.3081 3.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3453 -86.6707 -108.6338 -2.9689 -7.8930 1.0384

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