GENERAL INFO

Title: 000031590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 33 N 2
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: -775.817446939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0742 -0.9008 0.8120 1.2150

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.0399 -98.4378 -116.1152 1.6350 -2.3447 -6.0408

JOB |

Energies

Energy Value Units
SCF Done: -775.817431500 Eh
Zero-point correction 0.471538 Eh
Thermal correction to Energy 0.496147 Eh
Thermal correction to Enthalpy 0.497091 Eh
Thermal correction to Gibbs Free Energy 0.414347 Eh
Sum of electronic and zero-point Energies -775.345894 Eh
Sum of electronic and thermal Energies -775.321285 Eh
Sum of electronic and thermal Enthalpies -775.320341 Eh
Sum of electronic and thermal Free Energies -775.403085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1187 -1.1128 -0.8767 1.4216

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.0371 -98.1433 -116.2994 -1.7924 -2.1994 5.7786

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