GENERAL INFO

Title: 000202997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -633.870979548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5133 -2.4323 -1.4845 10.8926

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.7501 -87.1812 -75.0669 1.2130 16.5528 -3.2115

JOB |

Energies

Energy Value Units
SCF Done: -633.870975618 Eh
Zero-point correction 0.261307 Eh
Thermal correction to Energy 0.274424 Eh
Thermal correction to Enthalpy 0.275369 Eh
Thermal correction to Gibbs Free Energy 0.220234 Eh
Sum of electronic and zero-point Energies -633.609669 Eh
Sum of electronic and thermal Energies -633.596551 Eh
Sum of electronic and thermal Enthalpies -633.595607 Eh
Sum of electronic and thermal Free Energies -633.650742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2155 -2.9898 1.0216 10.6930

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.8672 -78.0722 -86.9553 10.4323 0.2750 5.6557

Report data Creative Commons License
This HTML file Creative Commons License