GENERAL INFO

Title: 000151289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94469
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: -972.442958062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1000 -4.3043 3.6711 5.7632

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4721 -124.9162 -128.2974 12.1288 -2.4330 -1.3887

JOB |

Energies

Energy Value Units
SCF Done: -972.442987237 Eh
Zero-point correction 0.319745 Eh
Thermal correction to Energy 0.337696 Eh
Thermal correction to Enthalpy 0.338640 Eh
Thermal correction to Gibbs Free Energy 0.273809 Eh
Sum of electronic and zero-point Energies -972.123242 Eh
Sum of electronic and thermal Energies -972.105292 Eh
Sum of electronic and thermal Enthalpies -972.104347 Eh
Sum of electronic and thermal Free Energies -972.169178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9369 -4.4029 3.5988 5.7632

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8711 -125.3674 -128.6297 12.4157 -2.3753 -0.8967

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