GENERAL INFO

Title: 000046722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1048.43038977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2526 -1.1800 0.4847 10.3317

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.2281 -102.8278 -125.1696 -14.0029 -7.7949 -11.5862

JOB |

Energies

Energy Value Units
SCF Done: -1048.43043563 Eh
Zero-point correction 0.363264 Eh
Thermal correction to Energy 0.386157 Eh
Thermal correction to Enthalpy 0.387101 Eh
Thermal correction to Gibbs Free Energy 0.310303 Eh
Sum of electronic and zero-point Energies -1048.067171 Eh
Sum of electronic and thermal Energies -1048.044279 Eh
Sum of electronic and thermal Enthalpies -1048.043335 Eh
Sum of electronic and thermal Free Energies -1048.120133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9902 1.4201 0.3065 10.0953

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.4914 -102.2901 -126.4502 -10.6594 9.4918 10.0082

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