GENERAL INFO

Title: 000180129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -863.294150131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7732 1.6297 0.0036 2.4084

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0023 -118.4034 -115.5621 -5.7541 0.0016 0.0493

JOB |

Energies

Energy Value Units
SCF Done: -863.294155886 Eh
Zero-point correction 0.317355 Eh
Thermal correction to Energy 0.335074 Eh
Thermal correction to Enthalpy 0.336018 Eh
Thermal correction to Gibbs Free Energy 0.270722 Eh
Sum of electronic and zero-point Energies -862.976801 Eh
Sum of electronic and thermal Energies -862.959082 Eh
Sum of electronic and thermal Enthalpies -862.958138 Eh
Sum of electronic and thermal Free Energies -863.023434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7481 -1.6566 -0.0073 2.4084

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0803 -118.0137 -115.5634 -5.9330 -0.0363 -0.0685

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