GENERAL INFO

Title: 000086270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -538.744791054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0126 1.0618 0.9788 1.7637

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4998 -78.1306 -79.0243 3.6692 3.7649 7.7565

JOB |

Energies

Energy Value Units
SCF Done: -538.744754350 Eh
Zero-point correction 0.268299 Eh
Thermal correction to Energy 0.283320 Eh
Thermal correction to Enthalpy 0.284264 Eh
Thermal correction to Gibbs Free Energy 0.227662 Eh
Sum of electronic and zero-point Energies -538.476456 Eh
Sum of electronic and thermal Energies -538.461435 Eh
Sum of electronic and thermal Enthalpies -538.460491 Eh
Sum of electronic and thermal Free Energies -538.517093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0973 1.3805 0.0235 1.7636

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3017 -70.2042 -86.3530 5.5286 0.0074 -0.0308

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