GENERAL INFO

Title: 000284070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177790
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: -844.132519929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0051 -1.2102 -0.0144 1.2103

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7700 -95.8340 -112.8431 -0.1217 11.4760 0.2003

JOB |

Energies

Energy Value Units
SCF Done: -844.132541475 Eh
Zero-point correction 0.292757 Eh
Thermal correction to Energy 0.311846 Eh
Thermal correction to Enthalpy 0.312790 Eh
Thermal correction to Gibbs Free Energy 0.240578 Eh
Sum of electronic and zero-point Energies -843.839784 Eh
Sum of electronic and thermal Energies -843.820695 Eh
Sum of electronic and thermal Enthalpies -843.819751 Eh
Sum of electronic and thermal Free Energies -843.891963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0054 1.2101 -0.0009 1.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8335 -95.6336 -111.7831 -0.0233 -12.4535 -0.0052

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