GENERAL INFO

Title: 000086269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -538.744126299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4549 -1.1563 -0.3062 1.8835

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7150 -70.0240 -85.7419 -5.2662 -0.3319 3.0469

JOB |

Energies

Energy Value Units
SCF Done: -538.744087421 Eh
Zero-point correction 0.268157 Eh
Thermal correction to Energy 0.283256 Eh
Thermal correction to Enthalpy 0.284200 Eh
Thermal correction to Gibbs Free Energy 0.227500 Eh
Sum of electronic and zero-point Energies -538.475931 Eh
Sum of electronic and thermal Energies -538.460831 Eh
Sum of electronic and thermal Enthalpies -538.459887 Eh
Sum of electronic and thermal Free Energies -538.516587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5195 -1.1122 0.0266 1.8832

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5917 -68.9049 -86.3417 5.3252 -0.0539 -0.0270

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