GENERAL INFO

Title: 000032178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 37 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: -930.410026465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0436 3.0223 -1.1339 3.2283

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9116 -128.3265 -127.1041 0.0861 0.1372 6.1390

JOB |

Energies

Energy Value Units
SCF Done: -930.409956734 Eh
Zero-point correction 0.546702 Eh
Thermal correction to Energy 0.570014 Eh
Thermal correction to Enthalpy 0.570958 Eh
Thermal correction to Gibbs Free Energy 0.493722 Eh
Sum of electronic and zero-point Energies -929.863255 Eh
Sum of electronic and thermal Energies -929.839943 Eh
Sum of electronic and thermal Enthalpies -929.838998 Eh
Sum of electronic and thermal Free Energies -929.916235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0301 -3.0216 -1.7385 3.4862

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9192 -125.8656 -129.2057 -0.2951 0.4635 -5.8293

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