GENERAL INFO

Title: 000025147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 2 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: -955.697339060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3870 5.5504 0.2266 6.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5205 -124.8922 -130.0156 -3.1502 -4.3782 -8.1906

JOB |

Energies

Energy Value Units
SCF Done: -955.697342547 Eh
Zero-point correction 0.334492 Eh
Thermal correction to Energy 0.355438 Eh
Thermal correction to Enthalpy 0.356382 Eh
Thermal correction to Gibbs Free Energy 0.281361 Eh
Sum of electronic and zero-point Energies -955.362851 Eh
Sum of electronic and thermal Energies -955.341905 Eh
Sum of electronic and thermal Enthalpies -955.340961 Eh
Sum of electronic and thermal Free Energies -955.415982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3648 5.5616 0.1813 6.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5869 -125.1259 -129.8798 -2.0499 -4.5294 -8.4011

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