GENERAL INFO

Title: 000249826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O4
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: -844.070214593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2946 -0.8988 0.3511 1.6147

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0297 -100.4042 -106.6299 6.8462 -3.5796 3.4287

JOB |

Energies

Energy Value Units
SCF Done: -844.070223627 Eh
Zero-point correction 0.290826 Eh
Thermal correction to Energy 0.310578 Eh
Thermal correction to Enthalpy 0.311522 Eh
Thermal correction to Gibbs Free Energy 0.240132 Eh
Sum of electronic and zero-point Energies -843.779397 Eh
Sum of electronic and thermal Energies -843.759646 Eh
Sum of electronic and thermal Enthalpies -843.758701 Eh
Sum of electronic and thermal Free Energies -843.830091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2854 0.8375 0.5027 1.6144

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5530 -99.6008 -107.6027 5.7990 4.9219 -2.0685

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