GENERAL INFO

Title: 000055720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -694.488074010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0822 0.6694 0.5838 1.4000

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3492 -98.9585 -108.6456 0.8789 0.1394 4.2485

JOB |

Energies

Energy Value Units
SCF Done: -694.487941105 Eh
Zero-point correction 0.361599 Eh
Thermal correction to Energy 0.378821 Eh
Thermal correction to Enthalpy 0.379765 Eh
Thermal correction to Gibbs Free Energy 0.315139 Eh
Sum of electronic and zero-point Energies -694.126342 Eh
Sum of electronic and thermal Energies -694.109120 Eh
Sum of electronic and thermal Enthalpies -694.108176 Eh
Sum of electronic and thermal Free Energies -694.172802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9355 0.2839 1.0019 1.3999

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9128 -104.8855 -102.5063 -0.5141 1.1609 6.3252

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