GENERAL INFO

Title: 000014222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9481
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: -527.463749404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0039 0.0024 -0.8421 0.8421

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6392 -85.6385 -87.8055 0.0004 -0.0261 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -527.463682167 Eh
Zero-point correction 0.367311 Eh
Thermal correction to Energy 0.385279 Eh
Thermal correction to Enthalpy 0.386223 Eh
Thermal correction to Gibbs Free Energy 0.321635 Eh
Sum of electronic and zero-point Energies -527.096371 Eh
Sum of electronic and thermal Energies -527.078403 Eh
Sum of electronic and thermal Enthalpies -527.077459 Eh
Sum of electronic and thermal Free Energies -527.142047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 0.0025 -0.8423 0.8423

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6403 -85.6397 -87.7770 0.0000 0.0138 0.0064

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