GENERAL INFO

Title: 000067078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -688.763996901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4267 -7.4907 0.1350 7.6265

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4964 -102.0398 -95.9339 0.0739 -1.4387 -0.9628

JOB |

Energies

Energy Value Units
SCF Done: -688.764005695 Eh
Zero-point correction 0.261621 Eh
Thermal correction to Energy 0.278257 Eh
Thermal correction to Enthalpy 0.279201 Eh
Thermal correction to Gibbs Free Energy 0.216152 Eh
Sum of electronic and zero-point Energies -688.502384 Eh
Sum of electronic and thermal Energies -688.485749 Eh
Sum of electronic and thermal Enthalpies -688.484805 Eh
Sum of electronic and thermal Free Energies -688.547853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7020 7.4332 -0.1014 7.6262

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4636 -103.3044 -95.9946 -0.6288 1.3704 1.1323

Report data Creative Commons License
This HTML file Creative Commons License