GENERAL INFO

Title: 000005662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 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: -791.701754009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8069 -0.5519 2.8014 2.9670

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3653 -117.0773 -115.9161 -1.4141 8.2189 1.8153

JOB |

Energies

Energy Value Units
SCF Done: -791.701760560 Eh
Zero-point correction 0.386895 Eh
Thermal correction to Energy 0.404209 Eh
Thermal correction to Enthalpy 0.405153 Eh
Thermal correction to Gibbs Free Energy 0.340624 Eh
Sum of electronic and zero-point Energies -791.314865 Eh
Sum of electronic and thermal Energies -791.297551 Eh
Sum of electronic and thermal Enthalpies -791.296607 Eh
Sum of electronic and thermal Free Energies -791.361136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7919 -2.5034 1.3817 2.9670

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0076 -118.3481 -114.6770 -6.6791 3.9955 -0.9302

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