GENERAL INFO

Title: 000200290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -714.378560401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9750 0.6381 0.7388 1.3797

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5798 -109.7328 -103.2811 -4.6802 2.8982 0.9624

JOB |

Energies

Energy Value Units
SCF Done: -714.378533436 Eh
Zero-point correction 0.346899 Eh
Thermal correction to Energy 0.364979 Eh
Thermal correction to Enthalpy 0.365923 Eh
Thermal correction to Gibbs Free Energy 0.300916 Eh
Sum of electronic and zero-point Energies -714.031635 Eh
Sum of electronic and thermal Energies -714.013555 Eh
Sum of electronic and thermal Enthalpies -714.012611 Eh
Sum of electronic and thermal Free Energies -714.077618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9503 0.7201 0.6935 1.3793

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0078 -109.9971 -103.4321 -3.5303 3.0518 1.4813

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