GENERAL INFO

Title: 000190381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -750.095976404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8408 1.0969 0.9091 4.0965

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6814 -102.7160 -102.8040 5.0816 2.7342 3.9789

JOB |

Energies

Energy Value Units
SCF Done: -750.095946470 Eh
Zero-point correction 0.309071 Eh
Thermal correction to Energy 0.326689 Eh
Thermal correction to Enthalpy 0.327634 Eh
Thermal correction to Gibbs Free Energy 0.261422 Eh
Sum of electronic and zero-point Energies -749.786876 Eh
Sum of electronic and thermal Energies -749.769257 Eh
Sum of electronic and thermal Enthalpies -749.768313 Eh
Sum of electronic and thermal Free Energies -749.834524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7735 0.8760 1.3314 4.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2250 -103.4787 -102.4026 4.6139 3.9629 3.5858

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