GENERAL INFO

Title: 000026088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17228
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: -871.369463131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3952 -0.3905 -0.1430 0.5737

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2330 -126.7276 -127.1251 -0.6806 -4.4882 0.1775

JOB |

Energies

Energy Value Units
SCF Done: -871.369523301 Eh
Zero-point correction 0.460720 Eh
Thermal correction to Energy 0.483537 Eh
Thermal correction to Enthalpy 0.484481 Eh
Thermal correction to Gibbs Free Energy 0.407215 Eh
Sum of electronic and zero-point Energies -870.908803 Eh
Sum of electronic and thermal Energies -870.885986 Eh
Sum of electronic and thermal Enthalpies -870.885042 Eh
Sum of electronic and thermal Free Energies -870.962308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3626 0.4409 0.0586 0.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8342 -126.4639 -128.7657 0.9099 4.1368 0.5138

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