GENERAL INFO

Title: 000256854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25N3O2
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: -976.276211026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7755 4.4318 -0.0078 4.4992

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0434 -123.6870 -135.0335 -1.1940 -7.3941 1.2986

JOB |

Energies

Energy Value Units
SCF Done: -976.276322230 Eh
Zero-point correction 0.399824 Eh
Thermal correction to Energy 0.421644 Eh
Thermal correction to Enthalpy 0.422589 Eh
Thermal correction to Gibbs Free Energy 0.347050 Eh
Sum of electronic and zero-point Energies -975.876498 Eh
Sum of electronic and thermal Energies -975.854678 Eh
Sum of electronic and thermal Enthalpies -975.853734 Eh
Sum of electronic and thermal Free Energies -975.929273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9765 4.3848 0.2480 4.4990

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0502 -123.5575 -134.8266 2.2091 -7.3135 0.0256

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