GENERAL INFO

Title: 000137274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 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: -713.189421629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3139 -5.5435 -0.6673 6.0440

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2702 -128.6681 -105.7917 -3.9308 -0.1711 -3.1652

JOB |

Energies

Energy Value Units
SCF Done: -713.189355477 Eh
Zero-point correction 0.321505 Eh
Thermal correction to Energy 0.340308 Eh
Thermal correction to Enthalpy 0.341253 Eh
Thermal correction to Gibbs Free Energy 0.276651 Eh
Sum of electronic and zero-point Energies -712.867850 Eh
Sum of electronic and thermal Energies -712.849047 Eh
Sum of electronic and thermal Enthalpies -712.848103 Eh
Sum of electronic and thermal Free Energies -712.912704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2178 -5.6223 -0.0123 6.0440

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4026 -130.7628 -105.3677 -4.2401 -0.0899 0.1285

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