GENERAL INFO

Title: 000296359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186303
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: -711.075682043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5869 -0.2682 1.9429 2.0472

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3250 -87.3473 -101.1012 -6.9702 -0.8855 -0.1620

JOB |

Energies

Energy Value Units
SCF Done: -711.075703259 Eh
Zero-point correction 0.295566 Eh
Thermal correction to Energy 0.312588 Eh
Thermal correction to Enthalpy 0.313532 Eh
Thermal correction to Gibbs Free Energy 0.249886 Eh
Sum of electronic and zero-point Energies -710.780137 Eh
Sum of electronic and thermal Energies -710.763116 Eh
Sum of electronic and thermal Enthalpies -710.762171 Eh
Sum of electronic and thermal Free Energies -710.825817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6622 0.1590 1.9306 2.0472

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3017 -87.2343 -101.3646 -7.0016 0.5634 0.5946

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