GENERAL INFO

Title: 000134860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -995.166287837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8088 -0.3536 1.3484 1.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2776 -123.4664 -126.5206 10.7675 2.2918 -1.0323

JOB |

Energies

Energy Value Units
SCF Done: -995.166192564 Eh
Zero-point correction 0.378142 Eh
Thermal correction to Energy 0.400249 Eh
Thermal correction to Enthalpy 0.401193 Eh
Thermal correction to Gibbs Free Energy 0.325591 Eh
Sum of electronic and zero-point Energies -994.788050 Eh
Sum of electronic and thermal Energies -994.765944 Eh
Sum of electronic and thermal Enthalpies -994.765000 Eh
Sum of electronic and thermal Free Energies -994.840601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7909 0.0224 -1.4042 1.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2159 -124.0912 -125.8520 -10.9357 0.6740 -1.6432

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