GENERAL INFO

Title: 000157756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 3 O 3
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: -1050.21129516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8666 -1.2724 -1.5212 5.2552

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4977 -144.1221 -139.2543 17.2804 -3.5518 5.1839

JOB |

Energies

Energy Value Units
SCF Done: -1050.21131722 Eh
Zero-point correction 0.375344 Eh
Thermal correction to Energy 0.399593 Eh
Thermal correction to Enthalpy 0.400537 Eh
Thermal correction to Gibbs Free Energy 0.319673 Eh
Sum of electronic and zero-point Energies -1049.835973 Eh
Sum of electronic and thermal Energies -1049.811724 Eh
Sum of electronic and thermal Enthalpies -1049.810780 Eh
Sum of electronic and thermal Free Energies -1049.891644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8193 1.3969 -1.5635 5.2556

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6346 -144.1139 -139.8077 17.2058 4.2104 -4.9048

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