GENERAL INFO

Title: 000093262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 N 3 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: -972.339966400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.3533 -4.9444 -0.1181 16.1302

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4216 -131.1487 -140.5568 30.0523 0.4521 -0.0427

JOB |

Energies

Energy Value Units
SCF Done: -972.339951604 Eh
Zero-point correction 0.309778 Eh
Thermal correction to Energy 0.332314 Eh
Thermal correction to Enthalpy 0.333259 Eh
Thermal correction to Gibbs Free Energy 0.255800 Eh
Sum of electronic and zero-point Energies -972.030174 Eh
Sum of electronic and thermal Energies -972.007637 Eh
Sum of electronic and thermal Enthalpies -972.006693 Eh
Sum of electronic and thermal Free Energies -972.084151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.2616 5.2220 0.0016 16.1303

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8999 -132.7326 -140.5538 -32.0814 0.0948 0.0214

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