GENERAL INFO

Title: 000056224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 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: -485.820950761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3827 -0.5977 -0.5726 0.9119

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1657 -75.4450 -77.9468 1.0063 1.0350 -1.0290

JOB |

Energies

Energy Value Units
SCF Done: -485.820956427 Eh
Zero-point correction 0.300438 Eh
Thermal correction to Energy 0.313057 Eh
Thermal correction to Enthalpy 0.314001 Eh
Thermal correction to Gibbs Free Energy 0.262645 Eh
Sum of electronic and zero-point Energies -485.520519 Eh
Sum of electronic and thermal Energies -485.507900 Eh
Sum of electronic and thermal Enthalpies -485.506955 Eh
Sum of electronic and thermal Free Energies -485.558312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3675 0.5916 -0.5882 0.9116

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2613 -75.4663 -77.8948 0.9865 -1.1221 1.0002

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