GENERAL INFO

Title: 000051505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32303
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: -1001.85257551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7385 -0.8851 1.7330 4.2146

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1661 -141.0648 -144.7790 7.0949 -9.7272 0.8535

JOB |

Energies

Energy Value Units
SCF Done: -1001.85257987 Eh
Zero-point correction 0.478291 Eh
Thermal correction to Energy 0.505293 Eh
Thermal correction to Enthalpy 0.506237 Eh
Thermal correction to Gibbs Free Energy 0.416062 Eh
Sum of electronic and zero-point Energies -1001.374289 Eh
Sum of electronic and thermal Energies -1001.347287 Eh
Sum of electronic and thermal Enthalpies -1001.346343 Eh
Sum of electronic and thermal Free Energies -1001.436518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7071 -0.7674 -1.8534 4.2150

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9002 -140.7160 -144.6993 -7.0713 -11.3906 -0.2180

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