GENERAL INFO

Title: 000148017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 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: -970.538107338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4461 0.9667 -0.3366 1.7718

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0199 -119.0567 -123.0670 8.4395 -2.2146 1.6623

JOB |

Energies

Energy Value Units
SCF Done: -970.538082346 Eh
Zero-point correction 0.303565 Eh
Thermal correction to Energy 0.320879 Eh
Thermal correction to Enthalpy 0.321823 Eh
Thermal correction to Gibbs Free Energy 0.258083 Eh
Sum of electronic and zero-point Energies -970.234518 Eh
Sum of electronic and thermal Energies -970.217204 Eh
Sum of electronic and thermal Enthalpies -970.216260 Eh
Sum of electronic and thermal Free Energies -970.280000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4603 -0.9457 0.3346 1.7717

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2622 -118.9286 -123.4833 -8.0391 3.0086 1.7657

Report data Creative Commons License
This HTML file Creative Commons License