GENERAL INFO

Title: 000045614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 O 2
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: -906.101726359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7990 -3.2744 -2.7121 4.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9544 -129.1178 -132.1892 -2.8118 -2.7504 -7.9326

JOB |

Energies

Energy Value Units
SCF Done: -906.101720087 Eh
Zero-point correction 0.411118 Eh
Thermal correction to Energy 0.434653 Eh
Thermal correction to Enthalpy 0.435597 Eh
Thermal correction to Gibbs Free Energy 0.356258 Eh
Sum of electronic and zero-point Energies -905.690602 Eh
Sum of electronic and thermal Energies -905.667067 Eh
Sum of electronic and thermal Enthalpies -905.666123 Eh
Sum of electronic and thermal Free Energies -905.745462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5973 3.2708 -2.7682 4.3264

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2605 -128.2032 -132.1041 -3.6309 3.6486 7.4333

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