GENERAL INFO

Title: 000234709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NO2
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: -901.311182848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9854 1.3361 -2.2480 3.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9637 -136.0626 -117.0175 3.0992 -5.0255 3.1564

JOB |

Energies

Energy Value Units
SCF Done: -901.311190012 Eh
Zero-point correction 0.326894 Eh
Thermal correction to Energy 0.345598 Eh
Thermal correction to Enthalpy 0.346542 Eh
Thermal correction to Gibbs Free Energy 0.277839 Eh
Sum of electronic and zero-point Energies -900.984296 Eh
Sum of electronic and thermal Energies -900.965592 Eh
Sum of electronic and thermal Enthalpies -900.964648 Eh
Sum of electronic and thermal Free Energies -901.033351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3231 -1.4024 1.8484 3.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2887 -134.2032 -118.7569 -5.9525 1.7484 4.9415

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