GENERAL INFO

Title: 000285039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179433
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: -916.277835888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6741 0.4022 -1.0649 6.7705

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7844 -117.1892 -127.3740 -5.7581 11.9590 4.7678

JOB |

Energies

Energy Value Units
SCF Done: -916.277828530 Eh
Zero-point correction 0.307512 Eh
Thermal correction to Energy 0.325418 Eh
Thermal correction to Enthalpy 0.326362 Eh
Thermal correction to Gibbs Free Energy 0.260011 Eh
Sum of electronic and zero-point Energies -915.970316 Eh
Sum of electronic and thermal Energies -915.952410 Eh
Sum of electronic and thermal Enthalpies -915.951466 Eh
Sum of electronic and thermal Free Energies -916.017818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5171 -1.4784 -1.0817 6.7697

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9313 -127.1586 -115.8756 -12.2875 0.4855 -1.6632

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