GENERAL INFO

Title: 000001206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -444.184098383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1924 0.9180 0.5044 1.0649

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8968 -63.4195 -69.8362 4.5931 -0.1833 1.4602

JOB |

Energies

Energy Value Units
SCF Done: -444.184096458 Eh
Zero-point correction 0.225855 Eh
Thermal correction to Energy 0.237355 Eh
Thermal correction to Enthalpy 0.238299 Eh
Thermal correction to Gibbs Free Energy 0.187674 Eh
Sum of electronic and zero-point Energies -443.958242 Eh
Sum of electronic and thermal Energies -443.946741 Eh
Sum of electronic and thermal Enthalpies -443.945797 Eh
Sum of electronic and thermal Free Energies -443.996422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2259 -0.9948 -0.3078 1.0655

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7568 -63.3177 -70.1400 -4.2957 1.2511 0.0304

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