GENERAL INFO

Title: 000299897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187718
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: -844.060940990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9348 0.4528 -2.5727 2.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0833 -97.8856 -104.1715 0.7151 -2.9931 4.2044

JOB |

Energies

Energy Value Units
SCF Done: -844.060961500 Eh
Zero-point correction 0.290184 Eh
Thermal correction to Energy 0.309594 Eh
Thermal correction to Enthalpy 0.310538 Eh
Thermal correction to Gibbs Free Energy 0.240752 Eh
Sum of electronic and zero-point Energies -843.770778 Eh
Sum of electronic and thermal Energies -843.751368 Eh
Sum of electronic and thermal Enthalpies -843.750424 Eh
Sum of electronic and thermal Free Energies -843.820209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9443 -0.3910 -2.5794 2.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0769 -97.8921 -104.3558 0.9029 2.7020 -4.2344

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