GENERAL INFO

Title: 000201865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121554
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: -788.342293038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2501 -0.0444 0.9052 0.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9575 -104.5784 -109.7204 2.8756 3.2308 -2.7229

JOB |

Energies

Energy Value Units
SCF Done: -788.342279033 Eh
Zero-point correction 0.331408 Eh
Thermal correction to Energy 0.349201 Eh
Thermal correction to Enthalpy 0.350145 Eh
Thermal correction to Gibbs Free Energy 0.283460 Eh
Sum of electronic and zero-point Energies -788.010871 Eh
Sum of electronic and thermal Energies -787.993078 Eh
Sum of electronic and thermal Enthalpies -787.992134 Eh
Sum of electronic and thermal Free Energies -788.058819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2298 -0.0833 -0.9077 0.9400

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9497 -104.2839 -110.0613 -2.8386 3.1284 2.4391

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