GENERAL INFO

Title: 000071971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46122
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: -711.029641783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4564 1.9593 1.1159 2.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9735 -93.9386 -97.8816 -11.5731 -6.4860 0.3406

JOB |

Energies

Energy Value Units
SCF Done: -711.029668472 Eh
Zero-point correction 0.296622 Eh
Thermal correction to Energy 0.311931 Eh
Thermal correction to Enthalpy 0.312875 Eh
Thermal correction to Gibbs Free Energy 0.254345 Eh
Sum of electronic and zero-point Energies -710.733046 Eh
Sum of electronic and thermal Energies -710.717738 Eh
Sum of electronic and thermal Enthalpies -710.716794 Eh
Sum of electronic and thermal Free Energies -710.775323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3583 -2.0507 -0.9790 2.3005

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7604 -94.4337 -98.4191 11.5026 5.3209 -0.6090

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