GENERAL INFO

Title: 000157674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 7 O 1
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: -1117.47215945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0375 -1.5850 -3.3741 3.8695

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2064 -149.8752 -146.5739 -8.5747 3.5172 -1.3848

JOB |

Energies

Energy Value Units
SCF Done: -1117.47216827 Eh
Zero-point correction 0.372111 Eh
Thermal correction to Energy 0.395325 Eh
Thermal correction to Enthalpy 0.396269 Eh
Thermal correction to Gibbs Free Energy 0.315204 Eh
Sum of electronic and zero-point Energies -1117.100058 Eh
Sum of electronic and thermal Energies -1117.076843 Eh
Sum of electronic and thermal Enthalpies -1117.075899 Eh
Sum of electronic and thermal Free Energies -1117.156964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3531 0.3499 -3.6087 3.8698

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5173 -146.9865 -148.2767 -10.0013 -0.2073 1.1100

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