GENERAL INFO

Title: 000197957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 N 2
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: -385.255885316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8750 -0.2850 -0.9933 2.1409

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6635 -59.3256 -56.2995 2.7531 -1.0227 -0.3066

JOB |

Energies

Energy Value Units
SCF Done: -385.255847011 Eh
Zero-point correction 0.221784 Eh
Thermal correction to Energy 0.233834 Eh
Thermal correction to Enthalpy 0.234778 Eh
Thermal correction to Gibbs Free Energy 0.183874 Eh
Sum of electronic and zero-point Energies -385.034063 Eh
Sum of electronic and thermal Energies -385.022013 Eh
Sum of electronic and thermal Enthalpies -385.021069 Eh
Sum of electronic and thermal Free Energies -385.071973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8458 1.0736 -0.1484 2.1404

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6958 -57.1197 -58.5938 0.2968 2.9165 -1.2669

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