GENERAL INFO

Title: 000153126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: -1242.34332272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4222 3.0898 5.1307 6.0041

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5667 -152.2277 -156.8811 -15.7719 7.5056 1.9963

JOB |

Energies

Energy Value Units
SCF Done: -1242.34329787 Eh
Zero-point correction 0.389478 Eh
Thermal correction to Energy 0.416027 Eh
Thermal correction to Enthalpy 0.416971 Eh
Thermal correction to Gibbs Free Energy 0.329053 Eh
Sum of electronic and zero-point Energies -1241.953820 Eh
Sum of electronic and thermal Energies -1241.927271 Eh
Sum of electronic and thermal Enthalpies -1241.926327 Eh
Sum of electronic and thermal Free Energies -1242.014245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4071 -5.0765 -3.1802 6.0041

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6067 -155.8222 -151.9150 7.9324 -16.9299 1.2529

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