GENERAL INFO

Title: 000094102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 3 O 4
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: -1046.84856997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4043 -3.4033 -3.4084 5.0171

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3208 -102.4184 -132.1305 3.0694 -0.6327 -1.2784

JOB |

Energies

Energy Value Units
SCF Done: -1046.84859197 Eh
Zero-point correction 0.327300 Eh
Thermal correction to Energy 0.349298 Eh
Thermal correction to Enthalpy 0.350242 Eh
Thermal correction to Gibbs Free Energy 0.273982 Eh
Sum of electronic and zero-point Energies -1046.521292 Eh
Sum of electronic and thermal Energies -1046.499294 Eh
Sum of electronic and thermal Enthalpies -1046.498350 Eh
Sum of electronic and thermal Free Energies -1046.574610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8492 -3.2251 3.3697 5.0175

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6940 -111.7343 -132.3435 9.9594 0.4973 1.4097

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