GENERAL INFO

Title: 000086273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53690
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: -538.741296938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4916 -2.0135 -0.9113 2.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1936 -74.3503 -84.8750 -2.6917 -3.2394 3.7843

JOB |

Energies

Energy Value Units
SCF Done: -538.741247784 Eh
Zero-point correction 0.268453 Eh
Thermal correction to Energy 0.283493 Eh
Thermal correction to Enthalpy 0.284437 Eh
Thermal correction to Gibbs Free Energy 0.227859 Eh
Sum of electronic and zero-point Energies -538.472794 Eh
Sum of electronic and thermal Energies -538.457755 Eh
Sum of electronic and thermal Enthalpies -538.456811 Eh
Sum of electronic and thermal Free Energies -538.513389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3369 2.1840 -0.4916 2.2638

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6470 -73.9206 -86.1191 -3.0919 1.3650 -1.1383

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