GENERAL INFO

Title: 000042904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -770.643680061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0262 -0.2473 0.8438 3.1514

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0004 -108.0952 -116.6915 -1.9088 -1.5092 -3.5158

JOB |

Energies

Energy Value Units
SCF Done: -770.643714106 Eh
Zero-point correction 0.373606 Eh
Thermal correction to Energy 0.392314 Eh
Thermal correction to Enthalpy 0.393258 Eh
Thermal correction to Gibbs Free Energy 0.326249 Eh
Sum of electronic and zero-point Energies -770.270108 Eh
Sum of electronic and thermal Energies -770.251400 Eh
Sum of electronic and thermal Enthalpies -770.250456 Eh
Sum of electronic and thermal Free Energies -770.317465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0144 -0.1092 -0.9123 3.1514

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5060 -108.2427 -116.3517 1.8561 -1.4237 3.7581

Report data Creative Commons License
This HTML file Creative Commons License