GENERAL INFO

Title: 000114456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: -672.944013414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0445 -0.2413 -0.9037 0.9364

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0215 -69.6148 -95.4809 4.9831 -4.8216 -1.0512

JOB |

Energies

Energy Value Units
SCF Done: -672.944017721 Eh
Zero-point correction 0.288795 Eh
Thermal correction to Energy 0.305699 Eh
Thermal correction to Enthalpy 0.306643 Eh
Thermal correction to Gibbs Free Energy 0.244333 Eh
Sum of electronic and zero-point Energies -672.655223 Eh
Sum of electronic and thermal Energies -672.638319 Eh
Sum of electronic and thermal Enthalpies -672.637374 Eh
Sum of electronic and thermal Free Energies -672.699684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0539 -0.2466 -0.9018 0.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7927 -69.7534 -95.6186 5.2687 -4.7639 -1.1027

Report data Creative Commons License
This HTML file Creative Commons License