GENERAL INFO

Title: 000083155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: -483.456275628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5033 -2.0333 0.0130 2.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5344 -66.6112 -79.0937 -1.9176 -0.1136 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -483.456332335 Eh
Zero-point correction 0.253131 Eh
Thermal correction to Energy 0.266230 Eh
Thermal correction to Enthalpy 0.267174 Eh
Thermal correction to Gibbs Free Energy 0.215594 Eh
Sum of electronic and zero-point Energies -483.203202 Eh
Sum of electronic and thermal Energies -483.190102 Eh
Sum of electronic and thermal Enthalpies -483.189158 Eh
Sum of electronic and thermal Free Energies -483.240738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3750 -2.0607 -0.0092 2.0946

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3519 -67.2101 -79.0946 2.2256 -0.0077 0.0278

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