GENERAL INFO

Title: 000149991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80856
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: -868.058019486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3169 1.4279 0.0513 2.7221

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0305 -126.9606 -122.0094 -3.7517 -1.8888 7.8562

JOB |

Energies

Energy Value Units
SCF Done: -868.057930389 Eh
Zero-point correction 0.405668 Eh
Thermal correction to Energy 0.429146 Eh
Thermal correction to Enthalpy 0.430090 Eh
Thermal correction to Gibbs Free Energy 0.349083 Eh
Sum of electronic and zero-point Energies -867.652262 Eh
Sum of electronic and thermal Energies -867.628785 Eh
Sum of electronic and thermal Enthalpies -867.627841 Eh
Sum of electronic and thermal Free Energies -867.708847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2070 1.5818 -0.1914 2.7220

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5147 -123.5597 -125.8498 -3.0151 -0.9373 8.0826

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