GENERAL INFO

Title: 000062582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44224
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: -763.353951084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4629 12.0717 1.0986 12.9170

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1709 -69.5044 -114.7672 11.7237 0.6641 6.4261

JOB |

Energies

Energy Value Units
SCF Done: -763.353698085 Eh
Zero-point correction 0.550669 Eh
Thermal correction to Energy 0.576310 Eh
Thermal correction to Enthalpy 0.577254 Eh
Thermal correction to Gibbs Free Energy 0.489235 Eh
Sum of electronic and zero-point Energies -762.803029 Eh
Sum of electronic and thermal Energies -762.777388 Eh
Sum of electronic and thermal Enthalpies -762.776444 Eh
Sum of electronic and thermal Free Energies -762.864463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6235 -12.7469 1.1359 13.0636

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1110 -65.9047 -114.6418 7.7423 0.5317 -6.7318

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