GENERAL INFO

Title: 000129599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 5
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: -892.412495236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1578 -1.8052 -0.0003 5.4645

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4855 -110.6934 -129.5796 -15.9751 1.1699 -0.6388

JOB |

Energies

Energy Value Units
SCF Done: -892.412540108 Eh
Zero-point correction 0.302427 Eh
Thermal correction to Energy 0.321662 Eh
Thermal correction to Enthalpy 0.322607 Eh
Thermal correction to Gibbs Free Energy 0.252922 Eh
Sum of electronic and zero-point Energies -892.110113 Eh
Sum of electronic and thermal Energies -892.090878 Eh
Sum of electronic and thermal Enthalpies -892.089933 Eh
Sum of electronic and thermal Free Energies -892.159618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0976 -1.9679 0.0085 5.4643

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6803 -111.7185 -129.6087 -14.9138 -0.0022 0.0036

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