GENERAL INFO

Title: 000028940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 40 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: -763.355410957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.3656 2.5474 -0.4261 17.5566

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6068 -108.1339 -113.4423 -14.5453 0.1000 0.6795

JOB |

Energies

Energy Value Units
SCF Done: -763.355358625 Eh
Zero-point correction 0.552107 Eh
Thermal correction to Energy 0.577939 Eh
Thermal correction to Enthalpy 0.578884 Eh
Thermal correction to Gibbs Free Energy 0.493349 Eh
Sum of electronic and zero-point Energies -762.803251 Eh
Sum of electronic and thermal Energies -762.777419 Eh
Sum of electronic and thermal Enthalpies -762.776475 Eh
Sum of electronic and thermal Free Energies -762.862009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.3699 -2.2206 -0.1505 17.5119

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.5580 -108.4820 -113.4713 -13.2734 1.1373 -0.7975

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