GENERAL INFO

Title: 000179045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -718.124546121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8115 1.7427 -1.8579 2.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5534 -95.8370 -98.0677 3.1094 1.0012 -5.1660

JOB |

Energies

Energy Value Units
SCF Done: -718.124503567 Eh
Zero-point correction 0.415564 Eh
Thermal correction to Energy 0.433989 Eh
Thermal correction to Enthalpy 0.434934 Eh
Thermal correction to Gibbs Free Energy 0.370812 Eh
Sum of electronic and zero-point Energies -717.708940 Eh
Sum of electronic and thermal Energies -717.690514 Eh
Sum of electronic and thermal Enthalpies -717.689570 Eh
Sum of electronic and thermal Free Energies -717.753692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0721 -1.7599 1.7822 2.5057

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7336 -96.0084 -97.8992 -3.0110 -1.3169 -5.1790

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