GENERAL INFO

Title: 000127771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1051.81936144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3327 -1.0795 -2.5644 2.8022

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1699 -142.2280 -131.5137 2.3452 6.8537 3.8076

JOB |

Energies

Energy Value Units
SCF Done: -1051.81921769 Eh
Zero-point correction 0.345060 Eh
Thermal correction to Energy 0.368247 Eh
Thermal correction to Enthalpy 0.369191 Eh
Thermal correction to Gibbs Free Energy 0.288041 Eh
Sum of electronic and zero-point Energies -1051.474158 Eh
Sum of electronic and thermal Energies -1051.450971 Eh
Sum of electronic and thermal Enthalpies -1051.450027 Eh
Sum of electronic and thermal Free Energies -1051.531177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4335 1.3266 -2.4298 2.8021

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7754 -141.1338 -132.0946 3.5993 -7.4765 -5.0928

Report data Creative Commons License
This HTML file Creative Commons License