GENERAL INFO

Title: 000055161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -826.151064722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4575 2.3872 -0.8644 4.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8700 -100.8010 -125.9745 2.9390 -0.6413 2.5620

JOB |

Energies

Energy Value Units
SCF Done: -826.151062841 Eh
Zero-point correction 0.322582 Eh
Thermal correction to Energy 0.340316 Eh
Thermal correction to Enthalpy 0.341260 Eh
Thermal correction to Gibbs Free Energy 0.274391 Eh
Sum of electronic and zero-point Energies -825.828481 Eh
Sum of electronic and thermal Energies -825.810747 Eh
Sum of electronic and thermal Enthalpies -825.809803 Eh
Sum of electronic and thermal Free Energies -825.876672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4396 2.3668 -0.9834 4.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9074 -100.9004 -126.3253 2.3052 -0.6036 0.8954

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