GENERAL INFO

Title: 000050769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 N 2 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: -1001.83946739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3130 -3.5422 0.6644 3.6175

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6389 -133.3072 -136.8809 -20.7028 11.4194 -7.7452

JOB |

Energies

Energy Value Units
SCF Done: -1001.83936387 Eh
Zero-point correction 0.478197 Eh
Thermal correction to Energy 0.505269 Eh
Thermal correction to Enthalpy 0.506214 Eh
Thermal correction to Gibbs Free Energy 0.414780 Eh
Sum of electronic and zero-point Energies -1001.361167 Eh
Sum of electronic and thermal Energies -1001.334094 Eh
Sum of electronic and thermal Enthalpies -1001.333150 Eh
Sum of electronic and thermal Free Energies -1001.424584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3440 2.6257 0.8368 3.6178

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2436 -150.8174 -141.3508 -2.2898 -9.3873 -3.2322

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