GENERAL INFO

Title: 000147053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78332
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: -763.110886212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9530 -3.0619 0.2013 9.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
16.2364 -87.5480 -91.3234 6.5262 2.4927 5.7271

JOB |

Energies

Energy Value Units
SCF Done: -763.110856295 Eh
Zero-point correction 0.258228 Eh
Thermal correction to Energy 0.274446 Eh
Thermal correction to Enthalpy 0.275390 Eh
Thermal correction to Gibbs Free Energy 0.212506 Eh
Sum of electronic and zero-point Energies -762.852628 Eh
Sum of electronic and thermal Energies -762.836410 Eh
Sum of electronic and thermal Enthalpies -762.835466 Eh
Sum of electronic and thermal Free Energies -762.898350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8908 2.7270 -0.6518 9.3224

Quadrupole moment

XX YY ZZ XY XZ YZ
15.5499 -84.2672 -94.4726 -8.7161 0.8485 3.7873

Report data Creative Commons License
This HTML file Creative Commons License