GENERAL INFO

Title: 000047392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 N 1
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: -527.454848397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0303 0.0340 -0.0590 1.0326

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0954 -85.5433 -85.3948 0.9459 -2.3036 -0.5856

JOB |

Energies

Energy Value Units
SCF Done: -527.454857220 Eh
Zero-point correction 0.368608 Eh
Thermal correction to Energy 0.385499 Eh
Thermal correction to Enthalpy 0.386443 Eh
Thermal correction to Gibbs Free Energy 0.325452 Eh
Sum of electronic and zero-point Energies -527.086249 Eh
Sum of electronic and thermal Energies -527.069358 Eh
Sum of electronic and thermal Enthalpies -527.068414 Eh
Sum of electronic and thermal Free Energies -527.129405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0307 -0.0296 -0.0455 1.0321

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3055 -85.4655 -85.3090 0.7493 -2.2299 -0.7307

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