GENERAL INFO

Title: 000041913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 O 1
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: -767.298130396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5700 4.4141 1.1637 4.6004

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7089 -100.7269 -110.4957 0.7857 -1.1060 -1.3411

JOB |

Energies

Energy Value Units
SCF Done: -767.298109138 Eh
Zero-point correction 0.323214 Eh
Thermal correction to Energy 0.339317 Eh
Thermal correction to Enthalpy 0.340261 Eh
Thermal correction to Gibbs Free Energy 0.278320 Eh
Sum of electronic and zero-point Energies -766.974895 Eh
Sum of electronic and thermal Energies -766.958792 Eh
Sum of electronic and thermal Enthalpies -766.957848 Eh
Sum of electronic and thermal Free Energies -767.019789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6447 4.3176 1.4509 4.6003

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4334 -100.7675 -110.8808 1.4111 -0.5905 -1.0184

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