GENERAL INFO

Title: 000274515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2O3
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: -916.296409811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3338 2.4226 0.7526 6.8229

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2674 -122.9834 -116.9944 -8.2538 -3.8399 -0.6440

JOB |

Energies

Energy Value Units
SCF Done: -916.296471060 Eh
Zero-point correction 0.306170 Eh
Thermal correction to Energy 0.324485 Eh
Thermal correction to Enthalpy 0.325429 Eh
Thermal correction to Gibbs Free Energy 0.257710 Eh
Sum of electronic and zero-point Energies -915.990301 Eh
Sum of electronic and thermal Energies -915.971986 Eh
Sum of electronic and thermal Enthalpies -915.971042 Eh
Sum of electronic and thermal Free Energies -916.038761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3950 -2.2404 0.8007 6.8232

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0779 -122.3573 -118.2041 9.5919 -0.4702 2.4143

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