GENERAL INFO

Title: 000074263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -559.582503759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.0579 -0.1399 2.0626

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6044 -84.1127 -84.6713 0.0001 -0.0001 -0.2687

JOB |

Energies

Energy Value Units
SCF Done: -559.582497655 Eh
Zero-point correction 0.269813 Eh
Thermal correction to Energy 0.281545 Eh
Thermal correction to Enthalpy 0.282490 Eh
Thermal correction to Gibbs Free Energy 0.232221 Eh
Sum of electronic and zero-point Energies -559.312685 Eh
Sum of electronic and thermal Energies -559.300952 Eh
Sum of electronic and thermal Enthalpies -559.300008 Eh
Sum of electronic and thermal Free Energies -559.350276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.0588 -0.1252 2.0626

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6045 -84.1499 -84.6762 0.0001 0.0001 -0.2545

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