GENERAL INFO

Title: 000158192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 1 O 7
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: -1279.32827234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4118 -1.6062 0.8504 2.3013

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2918 -159.7041 -154.7023 -11.3042 -0.3247 2.0945

JOB |

Energies

Energy Value Units
SCF Done: -1279.32823983 Eh
Zero-point correction 0.388591 Eh
Thermal correction to Energy 0.413260 Eh
Thermal correction to Enthalpy 0.414204 Eh
Thermal correction to Gibbs Free Energy 0.334908 Eh
Sum of electronic and zero-point Energies -1278.939649 Eh
Sum of electronic and thermal Energies -1278.914980 Eh
Sum of electronic and thermal Enthalpies -1278.914036 Eh
Sum of electronic and thermal Free Energies -1278.993332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3588 1.7781 -0.5362 2.3012

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7423 -161.2264 -154.1918 10.6912 2.2868 1.0933

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