GENERAL INFO

Title: 000262228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168631
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: -970.550512562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4091 1.2177 0.4303 2.7334

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6771 -129.1228 -120.6543 2.2344 -4.6544 -0.7976

JOB |

Energies

Energy Value Units
SCF Done: -970.550523234 Eh
Zero-point correction 0.304556 Eh
Thermal correction to Energy 0.322403 Eh
Thermal correction to Enthalpy 0.323347 Eh
Thermal correction to Gibbs Free Energy 0.256883 Eh
Sum of electronic and zero-point Energies -970.245967 Eh
Sum of electronic and thermal Energies -970.228121 Eh
Sum of electronic and thermal Enthalpies -970.227176 Eh
Sum of electronic and thermal Free Energies -970.293640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3701 -0.2075 1.3450 2.7331

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1633 -120.3298 -129.1941 5.3252 1.8718 -0.0040

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