GENERAL INFO

Title: 000057240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36046
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: -918.784782622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9292 -5.1562 1.2282 6.0560

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0624 -115.6131 -116.5004 17.3765 -13.2105 3.0926

JOB |

Energies

Energy Value Units
SCF Done: -918.784796065 Eh
Zero-point correction 0.347363 Eh
Thermal correction to Energy 0.369668 Eh
Thermal correction to Enthalpy 0.370613 Eh
Thermal correction to Gibbs Free Energy 0.294881 Eh
Sum of electronic and zero-point Energies -918.437433 Eh
Sum of electronic and thermal Energies -918.415128 Eh
Sum of electronic and thermal Enthalpies -918.414183 Eh
Sum of electronic and thermal Free Energies -918.489915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7990 -4.8396 2.3274 6.0558

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6312 -115.4370 -117.4157 13.7049 -17.0327 3.2317

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