GENERAL INFO

Title: 000278369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO2
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: -710.989910589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1403 -5.8015 1.6435 6.0315

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5994 -115.2468 -91.7108 6.9249 -0.8590 5.6060

JOB |

Energies

Energy Value Units
SCF Done: -710.989862369 Eh
Zero-point correction 0.288590 Eh
Thermal correction to Energy 0.307126 Eh
Thermal correction to Enthalpy 0.308070 Eh
Thermal correction to Gibbs Free Energy 0.242176 Eh
Sum of electronic and zero-point Energies -710.701272 Eh
Sum of electronic and thermal Energies -710.682737 Eh
Sum of electronic and thermal Enthalpies -710.681793 Eh
Sum of electronic and thermal Free Energies -710.747687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3402 -5.5949 2.2272 6.0315

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7135 -115.7509 -93.2411 4.2638 -0.6961 8.4323

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