GENERAL INFO

Title: 000132895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -539.085754062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8449 -0.0256 0.1701 3.8488

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1420 -62.4428 -79.3287 -0.6197 -0.6724 -1.7127

JOB |

Energies

Energy Value Units
SCF Done: -539.085741974 Eh
Zero-point correction 0.283287 Eh
Thermal correction to Energy 0.297531 Eh
Thermal correction to Enthalpy 0.298476 Eh
Thermal correction to Gibbs Free Energy 0.240469 Eh
Sum of electronic and zero-point Energies -538.802455 Eh
Sum of electronic and thermal Energies -538.788211 Eh
Sum of electronic and thermal Enthalpies -538.787266 Eh
Sum of electronic and thermal Free Energies -538.845273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8629 -0.1584 0.1025 4.8665

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.3257 -62.3268 -79.4153 0.1263 -1.3252 0.9146

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