GENERAL INFO

Title: 000281456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O3
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: -915.143755685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5134 4.9024 1.3286 5.1051

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3730 -120.5369 -118.0019 26.8100 8.5969 -5.8305

JOB |

Energies

Energy Value Units
SCF Done: -915.143743474 Eh
Zero-point correction 0.280600 Eh
Thermal correction to Energy 0.300275 Eh
Thermal correction to Enthalpy 0.301220 Eh
Thermal correction to Gibbs Free Energy 0.231300 Eh
Sum of electronic and zero-point Energies -914.863143 Eh
Sum of electronic and thermal Energies -914.843468 Eh
Sum of electronic and thermal Enthalpies -914.842524 Eh
Sum of electronic and thermal Free Energies -914.912444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6449 -4.9308 1.1546 5.1051

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9072 -121.8592 -117.9520 26.1259 -6.9336 6.5084

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