GENERAL INFO

Title: 000210089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -599.995914903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8816 0.5792 -0.6215 1.2243

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3731 -93.6161 -90.0159 -3.0181 0.1562 3.7875

JOB |

Energies

Energy Value Units
SCF Done: -599.995832689 Eh
Zero-point correction 0.318358 Eh
Thermal correction to Energy 0.332824 Eh
Thermal correction to Enthalpy 0.333769 Eh
Thermal correction to Gibbs Free Energy 0.277136 Eh
Sum of electronic and zero-point Energies -599.677474 Eh
Sum of electronic and thermal Energies -599.663008 Eh
Sum of electronic and thermal Enthalpies -599.662064 Eh
Sum of electronic and thermal Free Energies -599.718696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8917 -0.5435 0.6391 1.2244

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5692 -93.1608 -90.5075 3.1156 -0.4775 3.9347

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