GENERAL INFO

Title: 000030299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -868.024722483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7790 2.8021 -0.9538 5.6214

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6521 -124.3059 -124.4972 -9.6779 6.4119 0.9080

JOB |

Energies

Energy Value Units
SCF Done: -868.024705064 Eh
Zero-point correction 0.405224 Eh
Thermal correction to Energy 0.428284 Eh
Thermal correction to Enthalpy 0.429228 Eh
Thermal correction to Gibbs Free Energy 0.349742 Eh
Sum of electronic and zero-point Energies -867.619481 Eh
Sum of electronic and thermal Energies -867.596422 Eh
Sum of electronic and thermal Enthalpies -867.595477 Eh
Sum of electronic and thermal Free Energies -867.674963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7982 2.9040 0.3937 5.6224

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8783 -124.3747 -123.8565 10.6900 4.4734 -0.2368

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