GENERAL INFO

Title: 000033823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 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: -704.623198821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7226 -2.3641 0.0222 2.9252

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1359 -93.8108 -99.1869 5.7077 -0.2963 0.8247

JOB |

Energies

Energy Value Units
SCF Done: -704.623245230 Eh
Zero-point correction 0.317865 Eh
Thermal correction to Energy 0.335848 Eh
Thermal correction to Enthalpy 0.336793 Eh
Thermal correction to Gibbs Free Energy 0.269772 Eh
Sum of electronic and zero-point Energies -704.305380 Eh
Sum of electronic and thermal Energies -704.287397 Eh
Sum of electronic and thermal Enthalpies -704.286453 Eh
Sum of electronic and thermal Free Energies -704.353473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6169 -2.4371 0.0015 2.9247

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9660 -94.7963 -99.1665 5.8323 -0.1159 0.9417

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