GENERAL INFO

Title: 000096929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -708.685597661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6130 5.4880 0.1624 8.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7913 -97.3687 -97.7940 -19.6367 -0.6591 -0.3172

JOB |

Energies

Energy Value Units
SCF Done: -708.685612471 Eh
Zero-point correction 0.250825 Eh
Thermal correction to Energy 0.266514 Eh
Thermal correction to Enthalpy 0.267458 Eh
Thermal correction to Gibbs Free Energy 0.208437 Eh
Sum of electronic and zero-point Energies -708.434788 Eh
Sum of electronic and thermal Energies -708.419099 Eh
Sum of electronic and thermal Enthalpies -708.418154 Eh
Sum of electronic and thermal Free Energies -708.477175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4559 5.6741 0.0055 8.5950

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2219 -98.6501 -97.7760 -20.0014 0.0145 0.0078

Report data Creative Commons License
This HTML file Creative Commons License