GENERAL INFO

Title: 000115741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 1 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: -783.835739142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8924 -0.5515 1.3269 2.3761

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0691 -98.3902 -106.4896 -0.3262 -9.9892 -2.9086

JOB |

Energies

Energy Value Units
SCF Done: -783.835627285 Eh
Zero-point correction 0.256028 Eh
Thermal correction to Energy 0.271865 Eh
Thermal correction to Enthalpy 0.272809 Eh
Thermal correction to Gibbs Free Energy 0.212631 Eh
Sum of electronic and zero-point Energies -783.579600 Eh
Sum of electronic and thermal Energies -783.563762 Eh
Sum of electronic and thermal Enthalpies -783.562818 Eh
Sum of electronic and thermal Free Energies -783.622996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9579 0.4746 1.2597 2.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9408 -97.4464 -107.4315 1.1952 9.4031 2.8663

Report data Creative Commons License
This HTML file Creative Commons License