GENERAL INFO

Title: 000276531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO2
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: -672.961396728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7134 0.1398 -3.1259 3.2093

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0707 -83.0752 -103.3718 6.6121 -0.2237 -6.3107

JOB |

Energies

Energy Value Units
SCF Done: -672.961375853 Eh
Zero-point correction 0.285701 Eh
Thermal correction to Energy 0.304221 Eh
Thermal correction to Enthalpy 0.305165 Eh
Thermal correction to Gibbs Free Energy 0.236558 Eh
Sum of electronic and zero-point Energies -672.675675 Eh
Sum of electronic and thermal Energies -672.657155 Eh
Sum of electronic and thermal Enthalpies -672.656210 Eh
Sum of electronic and thermal Free Energies -672.724817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6388 1.8618 -2.5348 3.2093

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5830 -84.4957 -104.4323 5.9700 3.0412 6.7524

Report data Creative Commons License
This HTML file Creative Commons License