GENERAL INFO

Title: 000065795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 1
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: -754.527882541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8691 -0.1691 1.0570 1.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1467 -112.5068 -112.8675 0.3611 2.3561 2.7532

JOB |

Energies

Energy Value Units
SCF Done: -754.527881792 Eh
Zero-point correction 0.387729 Eh
Thermal correction to Energy 0.403605 Eh
Thermal correction to Enthalpy 0.404549 Eh
Thermal correction to Gibbs Free Energy 0.346628 Eh
Sum of electronic and zero-point Energies -754.140153 Eh
Sum of electronic and thermal Energies -754.124277 Eh
Sum of electronic and thermal Enthalpies -754.123332 Eh
Sum of electronic and thermal Free Energies -754.181254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8512 -0.2166 -1.0629 1.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0586 -112.4247 -112.9651 -0.1895 2.1451 -2.8743

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