GENERAL INFO

Title: 000110890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88785
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: -1050.19570681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3967 -5.9984 -0.5023 6.0325

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1931 -148.6945 -133.3843 -1.1830 11.7233 -1.1966

JOB |

Energies

Energy Value Units
SCF Done: -1050.19562301 Eh
Zero-point correction 0.381744 Eh
Thermal correction to Energy 0.402794 Eh
Thermal correction to Enthalpy 0.403738 Eh
Thermal correction to Gibbs Free Energy 0.327227 Eh
Sum of electronic and zero-point Energies -1049.813879 Eh
Sum of electronic and thermal Energies -1049.792829 Eh
Sum of electronic and thermal Enthalpies -1049.791885 Eh
Sum of electronic and thermal Free Energies -1049.868396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4514 5.7077 -1.8991 6.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3298 -147.0090 -135.2091 -2.1555 -11.6352 5.0373

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