GENERAL INFO

Title: 000052321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34012
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: -601.183953841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2193 0.1082 0.4387 0.5023

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5532 -95.0698 -91.2991 1.6321 0.2502 0.5591

JOB |

Energies

Energy Value Units
SCF Done: -601.183956302 Eh
Zero-point correction 0.336225 Eh
Thermal correction to Energy 0.353612 Eh
Thermal correction to Enthalpy 0.354556 Eh
Thermal correction to Gibbs Free Energy 0.290154 Eh
Sum of electronic and zero-point Energies -600.847731 Eh
Sum of electronic and thermal Energies -600.830344 Eh
Sum of electronic and thermal Enthalpies -600.829400 Eh
Sum of electronic and thermal Free Energies -600.893802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2220 0.1671 0.4183 0.5022

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6866 -94.7958 -91.5234 1.8388 -0.1293 0.9797

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