GENERAL INFO

Title: 000133320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -827.600074631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 0.9423 1.2115 1.5348

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6806 -109.6291 -111.6599 -0.5905 -5.1379 -6.6796

JOB |

Energies

Energy Value Units
SCF Done: -827.600051120 Eh
Zero-point correction 0.357668 Eh
Thermal correction to Energy 0.377055 Eh
Thermal correction to Enthalpy 0.377999 Eh
Thermal correction to Gibbs Free Energy 0.309121 Eh
Sum of electronic and zero-point Energies -827.242383 Eh
Sum of electronic and thermal Energies -827.222996 Eh
Sum of electronic and thermal Enthalpies -827.222052 Eh
Sum of electronic and thermal Free Energies -827.290930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0370 -0.8430 -1.2815 1.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3981 -108.5090 -112.8603 -0.3597 5.8476 -5.8788

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