GENERAL INFO

Title: 000140081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73979
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: -870.341843622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0579 1.8253 2.0204 2.9211

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7280 -119.9343 -122.3972 -1.3392 -10.9730 0.9681

JOB |

Energies

Energy Value Units
SCF Done: -870.341707811 Eh
Zero-point correction 0.447703 Eh
Thermal correction to Energy 0.471033 Eh
Thermal correction to Enthalpy 0.471977 Eh
Thermal correction to Gibbs Free Energy 0.393992 Eh
Sum of electronic and zero-point Energies -869.894005 Eh
Sum of electronic and thermal Energies -869.870675 Eh
Sum of electronic and thermal Enthalpies -869.869731 Eh
Sum of electronic and thermal Free Energies -869.947716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9902 2.2731 -1.5439 2.9208

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8465 -119.4076 -123.6956 4.2605 -10.5314 -0.2559

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