GENERAL INFO

Title: 000202894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -408.863474413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3662 0.1966 0.0821 10.3684

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.0044 -57.1779 -55.9001 -1.3361 0.1906 1.4823

JOB |

Energies

Energy Value Units
SCF Done: -408.863520233 Eh
Zero-point correction 0.276779 Eh
Thermal correction to Energy 0.290141 Eh
Thermal correction to Enthalpy 0.291085 Eh
Thermal correction to Gibbs Free Energy 0.236225 Eh
Sum of electronic and zero-point Energies -408.586741 Eh
Sum of electronic and thermal Energies -408.573380 Eh
Sum of electronic and thermal Enthalpies -408.572435 Eh
Sum of electronic and thermal Free Energies -408.627296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7721 -0.0596 -0.1639 9.7736

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.4611 -56.6104 -56.5043 0.4801 0.0399 -1.6248

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