GENERAL INFO

Title: 000229280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141714
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: -901.316274845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6583 1.5311 -2.2429 2.7943

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8011 -119.0263 -114.8951 -0.3516 -2.7021 4.7427

JOB |

Energies

Energy Value Units
SCF Done: -901.316201401 Eh
Zero-point correction 0.327930 Eh
Thermal correction to Energy 0.346158 Eh
Thermal correction to Enthalpy 0.347102 Eh
Thermal correction to Gibbs Free Energy 0.278691 Eh
Sum of electronic and zero-point Energies -900.988271 Eh
Sum of electronic and thermal Energies -900.970044 Eh
Sum of electronic and thermal Enthalpies -900.969099 Eh
Sum of electronic and thermal Free Energies -901.037510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6982 1.7208 2.0874 2.7939

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7958 -119.8272 -114.1822 0.4383 -3.5687 -3.9734

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