GENERAL INFO

Title: 000231134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O2
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: -840.068005941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5799 2.1696 1.4777 4.4392

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4692 -107.0232 -107.4293 18.0550 -10.1700 -1.0311

JOB |

Energies

Energy Value Units
SCF Done: -840.068013472 Eh
Zero-point correction 0.281486 Eh
Thermal correction to Energy 0.298787 Eh
Thermal correction to Enthalpy 0.299731 Eh
Thermal correction to Gibbs Free Energy 0.232839 Eh
Sum of electronic and zero-point Energies -839.786527 Eh
Sum of electronic and thermal Energies -839.769226 Eh
Sum of electronic and thermal Enthalpies -839.768282 Eh
Sum of electronic and thermal Free Energies -839.835175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1567 -3.6383 -1.3500 4.4397

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9554 -120.8814 -106.2620 -12.7451 11.3208 3.8401

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