GENERAL INFO

Title: 000148894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79915
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: -826.227195679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3989 2.6115 -1.0823 3.1541

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5324 -111.9851 -122.3023 11.3725 -4.2013 -4.3580

JOB |

Energies

Energy Value Units
SCF Done: -826.227159600 Eh
Zero-point correction 0.321400 Eh
Thermal correction to Energy 0.339354 Eh
Thermal correction to Enthalpy 0.340298 Eh
Thermal correction to Gibbs Free Energy 0.274980 Eh
Sum of electronic and zero-point Energies -825.905759 Eh
Sum of electronic and thermal Energies -825.887806 Eh
Sum of electronic and thermal Enthalpies -825.886861 Eh
Sum of electronic and thermal Free Energies -825.952179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3978 2.8268 -0.0674 3.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2113 -110.3613 -123.8875 11.4495 -0.1743 0.1185

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