GENERAL INFO

Title: 000032084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 O 5
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: -1013.69730741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7472 -5.4635 -0.0066 6.6250

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1946 -116.5178 -122.2550 -1.0051 5.2790 1.5542

JOB |

Energies

Energy Value Units
SCF Done: -1013.69723609 Eh
Zero-point correction 0.340758 Eh
Thermal correction to Energy 0.362752 Eh
Thermal correction to Enthalpy 0.363696 Eh
Thermal correction to Gibbs Free Energy 0.288178 Eh
Sum of electronic and zero-point Energies -1013.356478 Eh
Sum of electronic and thermal Energies -1013.334484 Eh
Sum of electronic and thermal Enthalpies -1013.333540 Eh
Sum of electronic and thermal Free Energies -1013.409058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6121 5.5431 -0.3414 6.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8945 -115.7331 -122.2749 0.5986 -4.8603 0.7771

Report data Creative Commons License
This HTML file Creative Commons License