GENERAL INFO

Title: 000075419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 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: -601.214376696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0126 -1.6994 0.0010 1.6995

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4539 -80.4023 -99.0926 0.0515 -0.0009 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -601.214376415 Eh
Zero-point correction 0.335482 Eh
Thermal correction to Energy 0.352987 Eh
Thermal correction to Enthalpy 0.353931 Eh
Thermal correction to Gibbs Free Energy 0.291909 Eh
Sum of electronic and zero-point Energies -600.878894 Eh
Sum of electronic and thermal Energies -600.861389 Eh
Sum of electronic and thermal Enthalpies -600.860445 Eh
Sum of electronic and thermal Free Energies -600.922467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 1.6995 -0.0010 1.6995

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4542 -80.2278 -99.0926 0.0003 0.0008 -0.0044

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