GENERAL INFO

Title: 000018884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 3 O 2
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: -976.148060106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5517 3.3143 2.9245 7.9033

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3470 -128.4256 -127.1589 13.6711 14.0789 6.6175

JOB |

Energies

Energy Value Units
SCF Done: -976.148075524 Eh
Zero-point correction 0.395989 Eh
Thermal correction to Energy 0.418711 Eh
Thermal correction to Enthalpy 0.419655 Eh
Thermal correction to Gibbs Free Energy 0.341386 Eh
Sum of electronic and zero-point Energies -975.752086 Eh
Sum of electronic and thermal Energies -975.729365 Eh
Sum of electronic and thermal Enthalpies -975.728420 Eh
Sum of electronic and thermal Free Energies -975.806690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5226 3.2201 3.0906 7.9035

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2908 -127.8111 -127.8866 13.6331 15.5359 6.6084

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