GENERAL INFO

Title: 000180469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -638.055735566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7187 -0.2029 0.1270 0.7575

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0460 -93.4684 -98.4128 3.3731 0.3517 -0.3538

JOB |

Energies

Energy Value Units
SCF Done: -638.055746040 Eh
Zero-point correction 0.325672 Eh
Thermal correction to Energy 0.339675 Eh
Thermal correction to Enthalpy 0.340619 Eh
Thermal correction to Gibbs Free Energy 0.285903 Eh
Sum of electronic and zero-point Energies -637.730074 Eh
Sum of electronic and thermal Energies -637.716072 Eh
Sum of electronic and thermal Enthalpies -637.715127 Eh
Sum of electronic and thermal Free Energies -637.769843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7263 -0.1812 -0.1164 0.7576

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0440 -93.6660 -98.4089 -3.3449 0.4578 0.2902

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