GENERAL INFO

Title: 000070410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -993.948795947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7172 0.1906 3.3788 3.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2771 -121.4408 -124.2571 4.4772 -6.8465 -15.1769

JOB |

Energies

Energy Value Units
SCF Done: -993.948774309 Eh
Zero-point correction 0.352151 Eh
Thermal correction to Energy 0.375504 Eh
Thermal correction to Enthalpy 0.376448 Eh
Thermal correction to Gibbs Free Energy 0.295374 Eh
Sum of electronic and zero-point Energies -993.596623 Eh
Sum of electronic and thermal Energies -993.573270 Eh
Sum of electronic and thermal Enthalpies -993.572326 Eh
Sum of electronic and thermal Free Energies -993.653400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5755 -0.1253 3.4089 3.4594

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4409 -120.6182 -123.4617 2.4202 2.9163 16.2754

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