GENERAL INFO

Title: 000089780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 3 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: -972.838054699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7272 -8.9752 0.2120 9.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7367 -145.4253 -127.8006 -2.1159 -14.3108 12.2385

JOB |

Energies

Energy Value Units
SCF Done: -972.837986198 Eh
Zero-point correction 0.341863 Eh
Thermal correction to Energy 0.364946 Eh
Thermal correction to Enthalpy 0.365890 Eh
Thermal correction to Gibbs Free Energy 0.286828 Eh
Sum of electronic and zero-point Energies -972.496123 Eh
Sum of electronic and thermal Energies -972.473041 Eh
Sum of electronic and thermal Enthalpies -972.472096 Eh
Sum of electronic and thermal Free Energies -972.551159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0540 -7.4380 0.5018 9.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7499 -125.0185 -134.5455 -24.9272 3.7081 11.3950

Report data Creative Commons License
This HTML file Creative Commons License