GENERAL INFO

Title: 000055350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37139
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: -827.555353569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1843 -0.3924 1.6337 2.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0895 -107.2826 -111.5639 2.5798 6.2638 0.0265

JOB |

Energies

Energy Value Units
SCF Done: -827.555351414 Eh
Zero-point correction 0.355409 Eh
Thermal correction to Energy 0.376114 Eh
Thermal correction to Enthalpy 0.377058 Eh
Thermal correction to Gibbs Free Energy 0.303194 Eh
Sum of electronic and zero-point Energies -827.199943 Eh
Sum of electronic and thermal Energies -827.179237 Eh
Sum of electronic and thermal Enthalpies -827.178293 Eh
Sum of electronic and thermal Free Energies -827.252157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1652 0.5661 -1.5961 2.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3159 -111.2990 -111.2146 -2.3738 4.7255 3.3659

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