GENERAL INFO

Title: 000249294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153436
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: -844.130099083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1401 -0.3026 -0.1802 0.3790

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7036 -97.2817 -111.9542 -0.7028 3.0637 0.6072

JOB |

Energies

Energy Value Units
SCF Done: -844.130133591 Eh
Zero-point correction 0.292556 Eh
Thermal correction to Energy 0.311716 Eh
Thermal correction to Enthalpy 0.312660 Eh
Thermal correction to Gibbs Free Energy 0.240529 Eh
Sum of electronic and zero-point Energies -843.837577 Eh
Sum of electronic and thermal Energies -843.818418 Eh
Sum of electronic and thermal Enthalpies -843.817474 Eh
Sum of electronic and thermal Free Energies -843.889604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2114 -0.2557 -0.1824 0.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3061 -97.2846 -111.4534 1.6749 4.0923 1.9856

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