GENERAL INFO

Title: 000238044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O3
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: -840.280874445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4750 0.9693 0.9498 2.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4635 -108.3350 -105.1614 -10.1562 -5.2670 -8.6337

JOB |

Energies

Energy Value Units
SCF Done: -840.280811384 Eh
Zero-point correction 0.293988 Eh
Thermal correction to Energy 0.313056 Eh
Thermal correction to Enthalpy 0.314000 Eh
Thermal correction to Gibbs Free Energy 0.242585 Eh
Sum of electronic and zero-point Energies -839.986824 Eh
Sum of electronic and thermal Energies -839.967756 Eh
Sum of electronic and thermal Enthalpies -839.966811 Eh
Sum of electronic and thermal Free Energies -840.038226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2129 -1.0979 -1.1574 2.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5649 -107.2298 -102.8991 11.8407 4.6781 -6.1305

Report data Creative Commons License
This HTML file Creative Commons License