GENERAL INFO

Title: 000154062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 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: -992.713697278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5878 -0.9537 -2.7696 2.9876

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2923 -114.9002 -125.5582 -13.2105 1.8825 -3.7093

JOB |

Energies

Energy Value Units
SCF Done: -992.713710084 Eh
Zero-point correction 0.334467 Eh
Thermal correction to Energy 0.354604 Eh
Thermal correction to Enthalpy 0.355549 Eh
Thermal correction to Gibbs Free Energy 0.283899 Eh
Sum of electronic and zero-point Energies -992.379243 Eh
Sum of electronic and thermal Energies -992.359106 Eh
Sum of electronic and thermal Enthalpies -992.358161 Eh
Sum of electronic and thermal Free Energies -992.429811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6349 -0.9309 -2.7668 2.9875

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1851 -115.7791 -125.6955 -13.1548 1.3628 -3.9021

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