GENERAL INFO

Title: 000039546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 N 1 O 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -871.310430891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8094 0.4748 -1.3182 1.6181

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4182 -130.9739 -125.8744 0.0327 0.1144 -0.1288

JOB |

Energies

Energy Value Units
SCF Done: -871.310396583 Eh
Zero-point correction 0.459935 Eh
Thermal correction to Energy 0.481923 Eh
Thermal correction to Enthalpy 0.482867 Eh
Thermal correction to Gibbs Free Energy 0.408675 Eh
Sum of electronic and zero-point Energies -870.850462 Eh
Sum of electronic and thermal Energies -870.828473 Eh
Sum of electronic and thermal Enthalpies -870.827529 Eh
Sum of electronic and thermal Free Energies -870.901722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8199 1.2811 0.5530 1.6185

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3955 -128.1493 -128.7009 -0.0289 0.3172 2.5006

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