GENERAL INFO

Title: 000255087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156818
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: -840.021837352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0982 5.3400 0.3790 5.3544

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6655 -95.9399 -114.7934 0.9739 -8.8049 1.4181

JOB |

Energies

Energy Value Units
SCF Done: -840.021835337 Eh
Zero-point correction 0.278414 Eh
Thermal correction to Energy 0.296027 Eh
Thermal correction to Enthalpy 0.296971 Eh
Thermal correction to Gibbs Free Energy 0.232408 Eh
Sum of electronic and zero-point Energies -839.743421 Eh
Sum of electronic and thermal Energies -839.725809 Eh
Sum of electronic and thermal Enthalpies -839.724865 Eh
Sum of electronic and thermal Free Energies -839.789428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1648 -5.3334 -0.4446 5.3544

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8408 -96.6819 -114.5761 -0.7409 8.7974 1.6446

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