GENERAL INFO

Title: 000099793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -695.651854453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0411 0.8584 0.8602 1.2159

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5191 -104.4755 -103.7033 5.1001 -2.6849 0.4145

JOB |

Energies

Energy Value Units
SCF Done: -695.651818353 Eh
Zero-point correction 0.383267 Eh
Thermal correction to Energy 0.400760 Eh
Thermal correction to Enthalpy 0.401704 Eh
Thermal correction to Gibbs Free Energy 0.335604 Eh
Sum of electronic and zero-point Energies -695.268551 Eh
Sum of electronic and thermal Energies -695.251058 Eh
Sum of electronic and thermal Enthalpies -695.250114 Eh
Sum of electronic and thermal Free Energies -695.316214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0251 -1.0578 -0.6006 1.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4857 -104.3510 -103.9752 -4.3792 3.8381 0.5045

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