GENERAL INFO

Title: 000003968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 29 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: -794.086124973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8221 1.4296 -0.5184 1.7287

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0021 -113.7454 -119.7551 -7.5274 0.1291 -1.1136

JOB |

Energies

Energy Value Units
SCF Done: -794.086066885 Eh
Zero-point correction 0.422565 Eh
Thermal correction to Energy 0.445350 Eh
Thermal correction to Enthalpy 0.446294 Eh
Thermal correction to Gibbs Free Energy 0.371721 Eh
Sum of electronic and zero-point Energies -793.663501 Eh
Sum of electronic and thermal Energies -793.640717 Eh
Sum of electronic and thermal Enthalpies -793.639773 Eh
Sum of electronic and thermal Free Energies -793.714346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2982 1.0869 0.3488 1.7287

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0128 -108.4297 -119.9508 5.7295 -0.7269 0.3250

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