GENERAL INFO

Title: 000279608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175298
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: -970.416880257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1690 -2.3186 2.7115 4.7719

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1818 -116.9598 -147.5487 -15.3786 14.3327 0.9735

JOB |

Energies

Energy Value Units
SCF Done: -970.416839084 Eh
Zero-point correction 0.302336 Eh
Thermal correction to Energy 0.319977 Eh
Thermal correction to Enthalpy 0.320921 Eh
Thermal correction to Gibbs Free Energy 0.256011 Eh
Sum of electronic and zero-point Energies -970.114503 Eh
Sum of electronic and thermal Energies -970.096862 Eh
Sum of electronic and thermal Enthalpies -970.095918 Eh
Sum of electronic and thermal Free Energies -970.160828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0573 -2.3316 0.9301 4.7711

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2855 -150.7615 -122.6666 5.2461 -2.7202 1.9963

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