GENERAL INFO

Title: 000151126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 O 1
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: -687.586254266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7386 -0.4340 0.0459 3.7640

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2445 -77.3569 -100.5913 -8.5499 2.5302 -2.9397

JOB |

Energies

Energy Value Units
SCF Done: -687.586232042 Eh
Zero-point correction 0.242810 Eh
Thermal correction to Energy 0.257005 Eh
Thermal correction to Enthalpy 0.257950 Eh
Thermal correction to Gibbs Free Energy 0.202137 Eh
Sum of electronic and zero-point Energies -687.343422 Eh
Sum of electronic and thermal Energies -687.329227 Eh
Sum of electronic and thermal Enthalpies -687.328283 Eh
Sum of electronic and thermal Free Energies -687.384095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7546 -0.2693 -0.0303 3.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6764 -77.9831 -100.7246 8.7506 2.3967 2.2649

Report data Creative Commons License
This HTML file Creative Commons License