GENERAL INFO

Title: 000031270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 37 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: -912.033119501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5316 -0.5860 0.2076 2.6068

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2318 -136.6980 -127.6726 8.9653 0.9916 6.7158

JOB |

Energies

Energy Value Units
SCF Done: -912.033002458 Eh
Zero-point correction 0.520920 Eh
Thermal correction to Energy 0.549500 Eh
Thermal correction to Enthalpy 0.550444 Eh
Thermal correction to Gibbs Free Energy 0.455031 Eh
Sum of electronic and zero-point Energies -911.512083 Eh
Sum of electronic and thermal Energies -911.483502 Eh
Sum of electronic and thermal Enthalpies -911.482558 Eh
Sum of electronic and thermal Free Energies -911.577971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5305 -0.6227 -0.0590 2.6067

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5314 -139.3791 -125.0264 -8.5482 3.1592 -3.7701

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