GENERAL INFO

Title: 000005275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 3 O 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -970.859610740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3106 -4.0056 1.5311 5.4175

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0001 -70.7827 -124.0114 -18.3839 8.3836 0.1566

JOB |

Energies

Energy Value Units
SCF Done: -970.859633007 Eh
Zero-point correction 0.313024 Eh
Thermal correction to Energy 0.332457 Eh
Thermal correction to Enthalpy 0.333401 Eh
Thermal correction to Gibbs Free Energy 0.262211 Eh
Sum of electronic and zero-point Energies -970.546609 Eh
Sum of electronic and thermal Energies -970.527176 Eh
Sum of electronic and thermal Enthalpies -970.526232 Eh
Sum of electronic and thermal Free Energies -970.597422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6991 3.8987 1.6836 5.0319

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3120 -71.8045 -123.5140 -17.8267 -7.7604 -2.8761

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