GENERAL INFO

Title: 000018736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 2
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: -711.026597403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4093 6.7003 0.4821 6.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1784 -107.2670 -93.5980 12.6882 2.7129 -0.9752

JOB |

Energies

Energy Value Units
SCF Done: -711.026578765 Eh
Zero-point correction 0.298118 Eh
Thermal correction to Energy 0.312887 Eh
Thermal correction to Enthalpy 0.313832 Eh
Thermal correction to Gibbs Free Energy 0.256878 Eh
Sum of electronic and zero-point Energies -710.728461 Eh
Sum of electronic and thermal Energies -710.713691 Eh
Sum of electronic and thermal Enthalpies -710.712747 Eh
Sum of electronic and thermal Free Energies -710.769701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1934 -6.7579 -0.1136 6.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5271 -108.6852 -93.5146 -12.6737 -2.0319 -0.2167

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