GENERAL INFO

Title: 000074481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 3 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: -823.763458634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5441 -2.1710 -1.4877 3.6605

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5431 -112.0758 -116.3843 5.4541 6.6317 -3.8284

JOB |

Energies

Energy Value Units
SCF Done: -823.763421882 Eh
Zero-point correction 0.360700 Eh
Thermal correction to Energy 0.379288 Eh
Thermal correction to Enthalpy 0.380233 Eh
Thermal correction to Gibbs Free Energy 0.313747 Eh
Sum of electronic and zero-point Energies -823.402722 Eh
Sum of electronic and thermal Energies -823.384134 Eh
Sum of electronic and thermal Enthalpies -823.383189 Eh
Sum of electronic and thermal Free Energies -823.449675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6763 2.1025 1.3472 3.6604

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5491 -112.7027 -116.5455 -4.6165 -5.5316 -4.3613

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