GENERAL INFO

Title: 000184759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: -741.436517892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1434 -1.3492 -0.1828 1.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4889 -106.9809 -100.3553 33.7705 -9.4378 -1.8221

JOB |

Energies

Energy Value Units
SCF Done: -741.436492488 Eh
Zero-point correction 0.304344 Eh
Thermal correction to Energy 0.322093 Eh
Thermal correction to Enthalpy 0.323037 Eh
Thermal correction to Gibbs Free Energy 0.253592 Eh
Sum of electronic and zero-point Energies -741.132149 Eh
Sum of electronic and thermal Energies -741.114399 Eh
Sum of electronic and thermal Enthalpies -741.113455 Eh
Sum of electronic and thermal Free Energies -741.182901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1290 1.3598 -0.0941 1.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6217 -108.0417 -100.2557 32.8786 11.6389 1.0896

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