GENERAL INFO

Title: 000165618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -842.948333959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6751 -0.4961 -2.6204 2.7510

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5719 -96.4581 -111.7965 -4.9515 -1.6375 -5.2599

JOB |

Energies

Energy Value Units
SCF Done: -842.948390337 Eh
Zero-point correction 0.273487 Eh
Thermal correction to Energy 0.289942 Eh
Thermal correction to Enthalpy 0.290886 Eh
Thermal correction to Gibbs Free Energy 0.227449 Eh
Sum of electronic and zero-point Energies -842.674904 Eh
Sum of electronic and thermal Energies -842.658448 Eh
Sum of electronic and thermal Enthalpies -842.657504 Eh
Sum of electronic and thermal Free Energies -842.720942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8043 0.9138 -2.4669 2.7509

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2280 -96.0502 -113.7767 -2.5991 -2.1877 3.1889

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