GENERAL INFO

Title: 000070284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 N 3
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: -440.552027746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1322 1.2045 0.0314 1.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2870 -61.1268 -64.6574 -5.8791 2.6017 -0.7920

JOB |

Energies

Energy Value Units
SCF Done: -440.552017696 Eh
Zero-point correction 0.242864 Eh
Thermal correction to Energy 0.254220 Eh
Thermal correction to Enthalpy 0.255165 Eh
Thermal correction to Gibbs Free Energy 0.206120 Eh
Sum of electronic and zero-point Energies -440.309154 Eh
Sum of electronic and thermal Energies -440.297797 Eh
Sum of electronic and thermal Enthalpies -440.296853 Eh
Sum of electronic and thermal Free Energies -440.345897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1329 -1.2018 0.0859 1.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2138 -61.1673 -64.7773 -5.9637 -2.2575 0.5366

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