GENERAL INFO

Title: 000046462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 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: -635.874079243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6916 -0.3176 0.3462 0.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3718 -90.1938 -91.9115 2.6889 2.4346 1.1549

JOB |

Energies

Energy Value Units
SCF Done: -635.874107642 Eh
Zero-point correction 0.292903 Eh
Thermal correction to Energy 0.307744 Eh
Thermal correction to Enthalpy 0.308688 Eh
Thermal correction to Gibbs Free Energy 0.251898 Eh
Sum of electronic and zero-point Energies -635.581205 Eh
Sum of electronic and thermal Energies -635.566364 Eh
Sum of electronic and thermal Enthalpies -635.565420 Eh
Sum of electronic and thermal Free Energies -635.622210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7240 0.2181 0.3549 0.8353

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5177 -89.5182 -92.5195 4.0456 -0.9184 -0.8331

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