GENERAL INFO

Title: 000021149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -499.468821823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0202 0.4488 0.1575 1.1256

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6245 -72.3458 -71.6517 0.7616 -2.3505 2.6058

JOB |

Energies

Energy Value Units
SCF Done: -499.468794457 Eh
Zero-point correction 0.242736 Eh
Thermal correction to Energy 0.255487 Eh
Thermal correction to Enthalpy 0.256431 Eh
Thermal correction to Gibbs Free Energy 0.204624 Eh
Sum of electronic and zero-point Energies -499.226059 Eh
Sum of electronic and thermal Energies -499.213307 Eh
Sum of electronic and thermal Enthalpies -499.212363 Eh
Sum of electronic and thermal Free Energies -499.264171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9884 -0.5244 -0.1222 1.1256

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0779 -71.7917 -72.1217 -0.8561 2.5934 2.4609

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