GENERAL INFO

Title: 000130544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -671.788095388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2586 -0.3757 1.0373 1.1331

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8594 -89.6052 -91.5088 8.2427 -4.8860 1.3396

JOB |

Energies

Energy Value Units
SCF Done: -671.788099916 Eh
Zero-point correction 0.266289 Eh
Thermal correction to Energy 0.281062 Eh
Thermal correction to Enthalpy 0.282007 Eh
Thermal correction to Gibbs Free Energy 0.224803 Eh
Sum of electronic and zero-point Energies -671.521811 Eh
Sum of electronic and thermal Energies -671.507038 Eh
Sum of electronic and thermal Enthalpies -671.506093 Eh
Sum of electronic and thermal Free Energies -671.563297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2382 0.3571 1.0488 1.1333

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5671 -89.6225 -91.7459 7.9855 4.7110 -1.4087

Report data Creative Commons License
This HTML file Creative Commons License