GENERAL INFO

Title: 000285755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO
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: -594.281794126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2908 2.8361 -0.0016 4.3443

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4084 -64.2608 -86.0584 -0.7239 0.0045 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -594.281783973 Eh
Zero-point correction 0.218954 Eh
Thermal correction to Energy 0.231408 Eh
Thermal correction to Enthalpy 0.232353 Eh
Thermal correction to Gibbs Free Energy 0.180632 Eh
Sum of electronic and zero-point Energies -594.062830 Eh
Sum of electronic and thermal Energies -594.050376 Eh
Sum of electronic and thermal Enthalpies -594.049431 Eh
Sum of electronic and thermal Free Energies -594.101152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4138 2.6874 0.0016 4.3447

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9547 -64.4848 -86.0582 -0.5616 0.0033 0.0002

Report data Creative Commons License
This HTML file Creative Commons License