GENERAL INFO

Title: 000001667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/750
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: -991.477831432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3993 -0.1382 -0.1170 1.4110

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7533 -142.6520 -126.0272 1.5524 4.3263 -10.6781

JOB |

Energies

Energy Value Units
SCF Done: -991.477850493 Eh
Zero-point correction 0.308989 Eh
Thermal correction to Energy 0.329972 Eh
Thermal correction to Enthalpy 0.330916 Eh
Thermal correction to Gibbs Free Energy 0.258543 Eh
Sum of electronic and zero-point Energies -991.168861 Eh
Sum of electronic and thermal Energies -991.147879 Eh
Sum of electronic and thermal Enthalpies -991.146934 Eh
Sum of electronic and thermal Free Energies -991.219308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3953 0.1760 0.1147 1.4110

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5629 -143.7645 -124.8062 -2.6636 -4.5017 -9.5405

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