GENERAL INFO

Title: 000099422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63520
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: -918.836814253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6914 1.8045 -0.1324 5.0282

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6548 -113.6664 -122.8294 13.4758 -2.9224 -1.9673

JOB |

Energies

Energy Value Units
SCF Done: -918.836804323 Eh
Zero-point correction 0.348209 Eh
Thermal correction to Energy 0.369200 Eh
Thermal correction to Enthalpy 0.370144 Eh
Thermal correction to Gibbs Free Energy 0.297451 Eh
Sum of electronic and zero-point Energies -918.488595 Eh
Sum of electronic and thermal Energies -918.467604 Eh
Sum of electronic and thermal Enthalpies -918.466660 Eh
Sum of electronic and thermal Free Energies -918.539354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7082 -1.7632 -0.0147 5.0275

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2031 -113.3764 -123.2457 14.3411 0.2037 0.0635

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