GENERAL INFO

Title: 000182226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 33 N 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: -721.336747426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1127 0.6534 -0.1874 2.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4867 -114.0286 -115.1999 -0.9229 1.8653 2.1394

JOB |

Energies

Energy Value Units
SCF Done: -721.336695686 Eh
Zero-point correction 0.464706 Eh
Thermal correction to Energy 0.486544 Eh
Thermal correction to Enthalpy 0.487488 Eh
Thermal correction to Gibbs Free Energy 0.410976 Eh
Sum of electronic and zero-point Energies -720.871990 Eh
Sum of electronic and thermal Energies -720.850152 Eh
Sum of electronic and thermal Enthalpies -720.849207 Eh
Sum of electronic and thermal Free Energies -720.925720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1135 -0.6297 -0.2522 2.2197

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8231 -113.6080 -115.6247 -0.8143 -1.9789 -1.9769

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