GENERAL INFO

Title: 000024133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -991.438552529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.3046 -0.2063 1.3208

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0934 -143.5516 -131.1303 0.0075 0.6226 -0.6998

JOB |

Energies

Energy Value Units
SCF Done: -991.438533060 Eh
Zero-point correction 0.301247 Eh
Thermal correction to Energy 0.324637 Eh
Thermal correction to Enthalpy 0.325581 Eh
Thermal correction to Gibbs Free Energy 0.242432 Eh
Sum of electronic and zero-point Energies -991.137286 Eh
Sum of electronic and thermal Energies -991.113896 Eh
Sum of electronic and thermal Enthalpies -991.112952 Eh
Sum of electronic and thermal Free Energies -991.196101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 1.3153 -0.1213 1.3209

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0859 -143.7817 -131.0972 -0.0344 -0.1560 -0.1091

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