GENERAL INFO

Title: 000163800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 1 O 5
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: -1129.00663964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6960 -1.7434 -0.4156 2.4675

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8710 -144.8296 -141.7720 6.8932 -6.5120 -9.0824

JOB |

Energies

Energy Value Units
SCF Done: -1129.00671025 Eh
Zero-point correction 0.383795 Eh
Thermal correction to Energy 0.406467 Eh
Thermal correction to Enthalpy 0.407411 Eh
Thermal correction to Gibbs Free Energy 0.333860 Eh
Sum of electronic and zero-point Energies -1128.622916 Eh
Sum of electronic and thermal Energies -1128.600243 Eh
Sum of electronic and thermal Enthalpies -1128.599299 Eh
Sum of electronic and thermal Free Energies -1128.672850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7649 1.6432 -0.5222 2.4673

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8402 -143.7637 -142.1063 8.9490 6.7924 9.8255

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