GENERAL INFO

Title: 000046636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 31 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: -870.444194640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4322 0.3472 -1.8008 2.3269

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5653 -121.0576 -128.6494 -0.3421 -2.5523 0.3167

JOB |

Energies

Energy Value Units
SCF Done: -870.444191278 Eh
Zero-point correction 0.456157 Eh
Thermal correction to Energy 0.477673 Eh
Thermal correction to Enthalpy 0.478617 Eh
Thermal correction to Gibbs Free Energy 0.402916 Eh
Sum of electronic and zero-point Energies -869.988034 Eh
Sum of electronic and thermal Energies -869.966518 Eh
Sum of electronic and thermal Enthalpies -869.965574 Eh
Sum of electronic and thermal Free Energies -870.041275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4434 -0.3545 -1.7903 2.3269

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7040 -121.0471 -128.7106 -0.3733 2.7711 -0.3253

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