GENERAL INFO

Title: 000125442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76779
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: -918.797232854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1613 -6.4995 -0.2058 6.5048

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5603 -114.1971 -121.8769 -12.6596 -4.1883 3.1316

JOB |

Energies

Energy Value Units
SCF Done: -918.797257775 Eh
Zero-point correction 0.351326 Eh
Thermal correction to Energy 0.371282 Eh
Thermal correction to Enthalpy 0.372227 Eh
Thermal correction to Gibbs Free Energy 0.300220 Eh
Sum of electronic and zero-point Energies -918.445932 Eh
Sum of electronic and thermal Energies -918.425975 Eh
Sum of electronic and thermal Enthalpies -918.425031 Eh
Sum of electronic and thermal Free Energies -918.497038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5334 6.4795 0.2247 6.5053

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6168 -116.2875 -122.4852 -13.6429 2.7917 -1.6516

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