GENERAL INFO

Title: 000115665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -408.533734019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2327 1.0977 -0.4071 1.1937

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9525 -63.8722 -65.1048 -3.4618 1.3311 2.5732

JOB |

Energies

Energy Value Units
SCF Done: -408.533699939 Eh
Zero-point correction 0.266824 Eh
Thermal correction to Energy 0.278221 Eh
Thermal correction to Enthalpy 0.279166 Eh
Thermal correction to Gibbs Free Energy 0.229891 Eh
Sum of electronic and zero-point Energies -408.266876 Eh
Sum of electronic and thermal Energies -408.255478 Eh
Sum of electronic and thermal Enthalpies -408.254534 Eh
Sum of electronic and thermal Free Energies -408.303809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2378 -1.0829 -0.4425 1.1937

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9628 -63.7247 -65.2800 -3.3628 -1.4356 -2.5455

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