GENERAL INFO

Title: 000094531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -788.694663610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1079 -4.7498 -1.6153 6.4842

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1315 -96.7605 -98.8767 -4.5565 4.1854 -1.8557

JOB |

Energies

Energy Value Units
SCF Done: -788.694642171 Eh
Zero-point correction 0.341803 Eh
Thermal correction to Energy 0.361223 Eh
Thermal correction to Enthalpy 0.362167 Eh
Thermal correction to Gibbs Free Energy 0.290772 Eh
Sum of electronic and zero-point Energies -788.352839 Eh
Sum of electronic and thermal Energies -788.333419 Eh
Sum of electronic and thermal Enthalpies -788.332475 Eh
Sum of electronic and thermal Free Energies -788.403870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5911 4.3009 1.8403 6.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1391 -97.0523 -99.3877 4.4606 -3.4708 -1.8714

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