GENERAL INFO

Title: 000026891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18884
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: -732.552253931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0494 2.2522 -3.3449 4.5234

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5180 -109.1891 -113.1699 0.6664 -4.9658 6.7480

JOB |

Energies

Energy Value Units
SCF Done: -732.552275702 Eh
Zero-point correction 0.361548 Eh
Thermal correction to Energy 0.382305 Eh
Thermal correction to Enthalpy 0.383249 Eh
Thermal correction to Gibbs Free Energy 0.310706 Eh
Sum of electronic and zero-point Energies -732.190727 Eh
Sum of electronic and thermal Energies -732.169971 Eh
Sum of electronic and thermal Enthalpies -732.169027 Eh
Sum of electronic and thermal Free Energies -732.241570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8158 -2.3524 -3.4101 4.5232

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9912 -109.2516 -113.9716 0.3100 4.2269 -7.3274

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