GENERAL INFO

Title: 000038700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 O 3
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: -918.725181453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2262 1.7888 0.6028 3.7378

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1822 -116.8447 -127.7977 10.7778 -5.5228 -3.3383

JOB |

Energies

Energy Value Units
SCF Done: -918.725046704 Eh
Zero-point correction 0.350777 Eh
Thermal correction to Energy 0.369762 Eh
Thermal correction to Enthalpy 0.370706 Eh
Thermal correction to Gibbs Free Energy 0.303001 Eh
Sum of electronic and zero-point Energies -918.374270 Eh
Sum of electronic and thermal Energies -918.355285 Eh
Sum of electronic and thermal Enthalpies -918.354341 Eh
Sum of electronic and thermal Free Energies -918.422046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0974 -1.7707 1.1150 3.7380

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9864 -127.2461 -118.8768 -0.5801 11.4829 -3.6227

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