GENERAL INFO

Title: 000076434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1010.98338618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9280 -0.0113 0.0067 4.9280

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1407 -130.3440 -143.5928 7.0026 -1.1544 -3.1916

JOB |

Energies

Energy Value Units
SCF Done: -1010.98336053 Eh
Zero-point correction 0.350962 Eh
Thermal correction to Energy 0.373022 Eh
Thermal correction to Enthalpy 0.373967 Eh
Thermal correction to Gibbs Free Energy 0.298438 Eh
Sum of electronic and zero-point Energies -1010.632398 Eh
Sum of electronic and thermal Energies -1010.610338 Eh
Sum of electronic and thermal Enthalpies -1010.609394 Eh
Sum of electronic and thermal Free Energies -1010.684923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9248 -0.1650 0.0472 4.9278

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3184 -130.7121 -143.7329 -6.4987 0.8482 -2.8243

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