GENERAL INFO

Title: 000106962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -463.804466701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3565 1.6599 -0.6850 2.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1541 -67.4828 -67.6940 7.4580 0.1437 -1.1243

JOB |

Energies

Energy Value Units
SCF Done: -463.804445395 Eh
Zero-point correction 0.280966 Eh
Thermal correction to Energy 0.294413 Eh
Thermal correction to Enthalpy 0.295358 Eh
Thermal correction to Gibbs Free Energy 0.242692 Eh
Sum of electronic and zero-point Energies -463.523479 Eh
Sum of electronic and thermal Energies -463.510032 Eh
Sum of electronic and thermal Enthalpies -463.509088 Eh
Sum of electronic and thermal Free Energies -463.561754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3435 1.6694 -0.6871 2.2503

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1908 -67.5246 -67.7661 7.3638 0.5165 -1.2999

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