GENERAL INFO

Title: 000152938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1031.99433211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0101 -1.2233 -0.9259 3.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8678 -122.5382 -130.6694 2.5042 -0.8791 5.5649

JOB |

Energies

Energy Value Units
SCF Done: -1031.99428877 Eh
Zero-point correction 0.359228 Eh
Thermal correction to Energy 0.381967 Eh
Thermal correction to Enthalpy 0.382911 Eh
Thermal correction to Gibbs Free Energy 0.304729 Eh
Sum of electronic and zero-point Energies -1031.635061 Eh
Sum of electronic and thermal Energies -1031.612322 Eh
Sum of electronic and thermal Enthalpies -1031.611377 Eh
Sum of electronic and thermal Free Energies -1031.689560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2153 0.5729 0.8628 3.3780

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6367 -121.7689 -130.4404 -0.7083 2.2043 5.6031

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