GENERAL INFO

Title: 000185109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -844.131838617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8947 0.4268 2.8542 3.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0860 -97.6536 -116.7465 2.3159 -4.7190 -0.5707

JOB |

Energies

Energy Value Units
SCF Done: -844.131776580 Eh
Zero-point correction 0.292409 Eh
Thermal correction to Energy 0.310405 Eh
Thermal correction to Enthalpy 0.311349 Eh
Thermal correction to Gibbs Free Energy 0.245268 Eh
Sum of electronic and zero-point Energies -843.839368 Eh
Sum of electronic and thermal Energies -843.821371 Eh
Sum of electronic and thermal Enthalpies -843.820427 Eh
Sum of electronic and thermal Free Energies -843.886509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8864 1.3263 -2.5662 3.0216

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2416 -99.7042 -115.5771 0.2309 -5.2116 5.5992

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