GENERAL INFO

Title: 000057239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36067
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: -918.795843807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2549 5.2127 3.0595 6.1731

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3077 -119.7632 -121.8441 -0.6727 0.4267 -1.3568

JOB |

Energies

Energy Value Units
SCF Done: -918.795839532 Eh
Zero-point correction 0.348412 Eh
Thermal correction to Energy 0.370445 Eh
Thermal correction to Enthalpy 0.371389 Eh
Thermal correction to Gibbs Free Energy 0.293989 Eh
Sum of electronic and zero-point Energies -918.447428 Eh
Sum of electronic and thermal Energies -918.425395 Eh
Sum of electronic and thermal Enthalpies -918.424451 Eh
Sum of electronic and thermal Free Energies -918.501850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2530 -5.3534 2.8067 6.1730

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5192 -120.3055 -122.0607 -1.0636 0.1474 1.8602

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