GENERAL INFO

Title: 000294297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H31NO2
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: -870.428423363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7255 -3.4319 -2.3453 4.2195

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7350 -113.4926 -121.3885 15.3881 5.0388 -1.5103

JOB |

Energies

Energy Value Units
SCF Done: -870.428324193 Eh
Zero-point correction 0.452957 Eh
Thermal correction to Energy 0.475457 Eh
Thermal correction to Enthalpy 0.476402 Eh
Thermal correction to Gibbs Free Energy 0.396849 Eh
Sum of electronic and zero-point Energies -869.975367 Eh
Sum of electronic and thermal Energies -869.952867 Eh
Sum of electronic and thermal Enthalpies -869.951923 Eh
Sum of electronic and thermal Free Energies -870.031475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3301 -3.5508 -1.8517 4.2197

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8950 -132.0656 -122.4518 19.2072 2.7741 -8.0189

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