GENERAL INFO

Title: 000112106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 O 6
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: -1203.11821099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2813 4.5957 0.0125 6.2810

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0521 -154.0525 -144.9924 -1.1740 0.7332 -1.1118

JOB |

Energies

Energy Value Units
SCF Done: -1203.11824878 Eh
Zero-point correction 0.366122 Eh
Thermal correction to Energy 0.389234 Eh
Thermal correction to Enthalpy 0.390178 Eh
Thermal correction to Gibbs Free Energy 0.312451 Eh
Sum of electronic and zero-point Energies -1202.752127 Eh
Sum of electronic and thermal Energies -1202.729015 Eh
Sum of electronic and thermal Enthalpies -1202.728071 Eh
Sum of electronic and thermal Free Energies -1202.805798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1869 3.3774 1.0696 6.2813

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3279 -153.8223 -145.3105 2.7631 1.7386 -1.9072

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