GENERAL INFO

Title: 000058208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 1 O 1
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: -792.867463059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3507 1.0539 0.4425 1.7695

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9645 -111.8205 -113.9719 -1.6482 -4.2299 1.2407

JOB |

Energies

Energy Value Units
SCF Done: -792.867466898 Eh
Zero-point correction 0.405885 Eh
Thermal correction to Energy 0.424746 Eh
Thermal correction to Enthalpy 0.425690 Eh
Thermal correction to Gibbs Free Energy 0.359530 Eh
Sum of electronic and zero-point Energies -792.461582 Eh
Sum of electronic and thermal Energies -792.442721 Eh
Sum of electronic and thermal Enthalpies -792.441777 Eh
Sum of electronic and thermal Free Energies -792.507937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2256 -1.2186 0.3825 1.7701

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8823 -112.1514 -114.4095 -3.3491 4.4419 -0.5216

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