GENERAL INFO

Title: 000005709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -732.596004797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9391 1.2227 2.1704 3.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1603 -107.4213 -109.2774 4.8502 7.9352 -2.6450

JOB |

Energies

Energy Value Units
SCF Done: -732.596001268 Eh
Zero-point correction 0.364443 Eh
Thermal correction to Energy 0.383923 Eh
Thermal correction to Enthalpy 0.384867 Eh
Thermal correction to Gibbs Free Energy 0.316298 Eh
Sum of electronic and zero-point Energies -732.231559 Eh
Sum of electronic and thermal Energies -732.212078 Eh
Sum of electronic and thermal Enthalpies -732.211134 Eh
Sum of electronic and thermal Free Energies -732.279703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1049 0.6968 2.2471 3.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3775 -106.1204 -109.2074 2.8309 8.4041 -1.3732

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