GENERAL INFO

Title: 000091185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 27 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: -753.867082415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1727 1.5652 -0.1873 1.5858

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2289 -113.5393 -108.7640 3.8586 3.5270 1.9725

JOB |

Energies

Energy Value Units
SCF Done: -753.866978730 Eh
Zero-point correction 0.388916 Eh
Thermal correction to Energy 0.408265 Eh
Thermal correction to Enthalpy 0.409209 Eh
Thermal correction to Gibbs Free Energy 0.339784 Eh
Sum of electronic and zero-point Energies -753.478062 Eh
Sum of electronic and thermal Energies -753.458714 Eh
Sum of electronic and thermal Enthalpies -753.457769 Eh
Sum of electronic and thermal Free Energies -753.527195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1278 -1.5192 0.4388 1.5864

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6249 -113.7865 -107.6606 2.6769 -5.1607 -0.0690

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