GENERAL INFO

Title: 000271667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N3O3
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: -970.531991066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2251 0.7013 -0.3818 1.4624

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3229 -126.1193 -124.8169 0.0166 -8.0538 2.4717

JOB |

Energies

Energy Value Units
SCF Done: -970.531949537 Eh
Zero-point correction 0.304108 Eh
Thermal correction to Energy 0.322106 Eh
Thermal correction to Enthalpy 0.323050 Eh
Thermal correction to Gibbs Free Energy 0.256211 Eh
Sum of electronic and zero-point Energies -970.227841 Eh
Sum of electronic and thermal Energies -970.209843 Eh
Sum of electronic and thermal Enthalpies -970.208899 Eh
Sum of electronic and thermal Free Energies -970.275738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2534 -0.5786 -0.4821 1.4623

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2197 -125.2267 -125.6145 -0.9671 7.9235 -2.8801

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