GENERAL INFO

Title: 000016081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -778.343196426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0262 0.0002 0.0000 2.0262

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5568 -82.6107 -111.4517 -0.0009 -0.0014 0.2703

JOB |

Energies

Energy Value Units
SCF Done: -778.343195738 Eh
Zero-point correction 0.286959 Eh
Thermal correction to Energy 0.302788 Eh
Thermal correction to Enthalpy 0.303732 Eh
Thermal correction to Gibbs Free Energy 0.243118 Eh
Sum of electronic and zero-point Energies -778.056237 Eh
Sum of electronic and thermal Energies -778.040408 Eh
Sum of electronic and thermal Enthalpies -778.039464 Eh
Sum of electronic and thermal Free Energies -778.100078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0262 0.0000 0.0001 2.0262

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0758 -82.6082 -111.4542 0.0003 -0.0002 0.0409

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