GENERAL INFO

Title: 000167203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -405.345660373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8383 0.0004 0.1041 1.8412

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1611 -39.8974 -59.9100 -0.0002 0.1524 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -405.345660229 Eh
Zero-point correction 0.209918 Eh
Thermal correction to Energy 0.220929 Eh
Thermal correction to Enthalpy 0.221873 Eh
Thermal correction to Gibbs Free Energy 0.173029 Eh
Sum of electronic and zero-point Energies -405.135742 Eh
Sum of electronic and thermal Energies -405.124731 Eh
Sum of electronic and thermal Enthalpies -405.123787 Eh
Sum of electronic and thermal Free Energies -405.172631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5753 0.0001 0.1019 1.5786

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3501 -39.8974 -59.9079 0.0005 0.2718 0.0000

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