GENERAL INFO

Title: 000298746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O4
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: -920.157715944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1966 -0.1233 0.1994 0.3060

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0610 -103.2396 -117.6172 15.5113 -7.3641 -4.5565

JOB |

Energies

Energy Value Units
SCF Done: -920.157665297 Eh
Zero-point correction 0.303860 Eh
Thermal correction to Energy 0.323539 Eh
Thermal correction to Enthalpy 0.324484 Eh
Thermal correction to Gibbs Free Energy 0.252922 Eh
Sum of electronic and zero-point Energies -919.853806 Eh
Sum of electronic and thermal Energies -919.834126 Eh
Sum of electronic and thermal Enthalpies -919.833182 Eh
Sum of electronic and thermal Free Energies -919.904744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1980 0.0515 -0.2268 0.3054

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5185 -109.0387 -112.4179 -11.4635 12.9200 -7.8658

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