GENERAL INFO

Title: 000024089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 31 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: -908.467764376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5102 -0.5569 0.0764 0.7591

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8315 -124.9000 -126.8470 1.4893 -0.7010 -3.6335

JOB |

Energies

Energy Value Units
SCF Done: -908.467721749 Eh
Zero-point correction 0.454604 Eh
Thermal correction to Energy 0.479719 Eh
Thermal correction to Enthalpy 0.480663 Eh
Thermal correction to Gibbs Free Energy 0.397008 Eh
Sum of electronic and zero-point Energies -908.013118 Eh
Sum of electronic and thermal Energies -907.988003 Eh
Sum of electronic and thermal Enthalpies -907.987059 Eh
Sum of electronic and thermal Free Energies -908.070713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5171 -0.5563 0.0135 0.7596

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8863 -124.4793 -127.4788 1.5485 -0.6018 -3.3727

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