GENERAL INFO

Title: 000273896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO2
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: -788.361449490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0843 -1.9852 -4.4536 4.8768

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3769 -108.2580 -120.4471 -5.7359 0.1879 1.1524

JOB |

Energies

Energy Value Units
SCF Done: -788.361331570 Eh
Zero-point correction 0.333400 Eh
Thermal correction to Energy 0.350625 Eh
Thermal correction to Enthalpy 0.351569 Eh
Thermal correction to Gibbs Free Energy 0.287031 Eh
Sum of electronic and zero-point Energies -788.027931 Eh
Sum of electronic and thermal Energies -788.010707 Eh
Sum of electronic and thermal Enthalpies -788.009762 Eh
Sum of electronic and thermal Free Energies -788.074300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0287 2.4949 -4.1899 4.8766

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3571 -108.2823 -120.4675 -6.1090 0.2207 0.3049

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