GENERAL INFO

Title: 000113634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87499
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: -444.176075534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4521 -0.8412 0.6601 4.5787

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4938 -65.6014 -65.6837 3.2396 -1.8480 0.4304

JOB |

Energies

Energy Value Units
SCF Done: -444.176054180 Eh
Zero-point correction 0.227237 Eh
Thermal correction to Energy 0.237676 Eh
Thermal correction to Enthalpy 0.238620 Eh
Thermal correction to Gibbs Free Energy 0.191890 Eh
Sum of electronic and zero-point Energies -443.948817 Eh
Sum of electronic and thermal Energies -443.938378 Eh
Sum of electronic and thermal Enthalpies -443.937434 Eh
Sum of electronic and thermal Free Energies -443.984164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4163 1.0200 -0.6480 4.5786

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3720 -65.9745 -65.6747 -4.3453 1.9039 0.5393

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