GENERAL INFO

Title: 000130086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 6
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: -909.679507115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3984 0.6859 -0.1909 2.5019

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9334 -123.3993 -120.4041 0.0942 2.1077 -4.3152

JOB |

Energies

Energy Value Units
SCF Done: -909.679440473 Eh
Zero-point correction 0.317702 Eh
Thermal correction to Energy 0.335316 Eh
Thermal correction to Enthalpy 0.336260 Eh
Thermal correction to Gibbs Free Energy 0.271856 Eh
Sum of electronic and zero-point Energies -909.361739 Eh
Sum of electronic and thermal Energies -909.344125 Eh
Sum of electronic and thermal Enthalpies -909.343180 Eh
Sum of electronic and thermal Free Energies -909.407585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4482 -0.4619 -0.2255 2.5016

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1789 -121.5895 -121.6810 1.3403 -3.4225 4.2531

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