GENERAL INFO

Title: 000077295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 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: -938.602461621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9561 -3.0427 1.5341 3.5392

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4926 -125.3470 -116.7111 -4.6816 5.2596 3.8153

JOB |

Energies

Energy Value Units
SCF Done: -938.602503928 Eh
Zero-point correction 0.338032 Eh
Thermal correction to Energy 0.358872 Eh
Thermal correction to Enthalpy 0.359816 Eh
Thermal correction to Gibbs Free Energy 0.287946 Eh
Sum of electronic and zero-point Energies -938.264472 Eh
Sum of electronic and thermal Energies -938.243632 Eh
Sum of electronic and thermal Enthalpies -938.242688 Eh
Sum of electronic and thermal Free Energies -938.314558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9311 3.1893 1.2203 3.5394

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4304 -126.3117 -116.5378 -4.6747 -5.2537 -3.7419

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