GENERAL INFO

Title: 000044528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 32 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -606.355440511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8549 -0.0332 -1.9143 2.0968

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5377 -81.4590 -84.7141 -0.5579 1.2281 -0.0963

JOB |

Energies

Energy Value Units
SCF Done: -606.355389572 Eh
Zero-point correction 0.440165 Eh
Thermal correction to Energy 0.460927 Eh
Thermal correction to Enthalpy 0.461871 Eh
Thermal correction to Gibbs Free Energy 0.389511 Eh
Sum of electronic and zero-point Energies -605.915224 Eh
Sum of electronic and thermal Energies -605.894463 Eh
Sum of electronic and thermal Enthalpies -605.893519 Eh
Sum of electronic and thermal Free Energies -605.965879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8816 0.0170 1.9343 2.1258

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5135 -81.5022 -84.6707 0.2129 -1.3870 -0.1255

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