GENERAL INFO

Title: 000048959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -788.352064822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5077 2.1926 1.4479 2.6761

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5938 -108.8393 -110.9232 4.5443 1.3436 -1.0588

JOB |

Energies

Energy Value Units
SCF Done: -788.351981166 Eh
Zero-point correction 0.331428 Eh
Thermal correction to Energy 0.348208 Eh
Thermal correction to Enthalpy 0.349152 Eh
Thermal correction to Gibbs Free Energy 0.285436 Eh
Sum of electronic and zero-point Energies -788.020554 Eh
Sum of electronic and thermal Energies -788.003773 Eh
Sum of electronic and thermal Enthalpies -788.002829 Eh
Sum of electronic and thermal Free Energies -788.066546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5217 2.2849 1.2930 2.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8746 -109.0110 -110.7993 5.2327 1.4381 -1.2153

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