GENERAL INFO

Title: 000087846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 2 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -763.153066756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3227 0.4297 -0.3365 4.3570

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.7842 -75.9901 -97.2434 -6.1185 -3.6026 8.6169

JOB |

Energies

Energy Value Units
SCF Done: -763.153095039 Eh
Zero-point correction 0.259215 Eh
Thermal correction to Energy 0.275296 Eh
Thermal correction to Enthalpy 0.276240 Eh
Thermal correction to Gibbs Free Energy 0.214920 Eh
Sum of electronic and zero-point Energies -762.893880 Eh
Sum of electronic and thermal Energies -762.877799 Eh
Sum of electronic and thermal Enthalpies -762.876855 Eh
Sum of electronic and thermal Free Energies -762.938175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0526 -0.0962 0.0492 5.0537

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.9347 -72.3381 -100.3801 8.7246 -0.0261 0.0427

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