GENERAL INFO

Title: 000049009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29973
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: -788.353686216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6908 -2.4730 -1.2267 2.8456

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6432 -109.4075 -110.2473 5.9881 -2.0246 -1.7550

JOB |

Energies

Energy Value Units
SCF Done: -788.353669433 Eh
Zero-point correction 0.331109 Eh
Thermal correction to Energy 0.348469 Eh
Thermal correction to Enthalpy 0.349414 Eh
Thermal correction to Gibbs Free Energy 0.282515 Eh
Sum of electronic and zero-point Energies -788.022561 Eh
Sum of electronic and thermal Energies -788.005200 Eh
Sum of electronic and thermal Enthalpies -788.004256 Eh
Sum of electronic and thermal Free Energies -788.071155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7007 2.4357 1.2936 2.8455

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9925 -109.4693 -110.3125 -6.6745 1.5734 -1.7584

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