GENERAL INFO

Title: 000096651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 1 O 1
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: -594.278724115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8522 -2.8038 -0.0056 2.9304

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2734 -79.9403 -86.6663 -4.3958 -0.0289 0.0351

JOB |

Energies

Energy Value Units
SCF Done: -594.278725567 Eh
Zero-point correction 0.220092 Eh
Thermal correction to Energy 0.232601 Eh
Thermal correction to Enthalpy 0.233545 Eh
Thermal correction to Gibbs Free Energy 0.180624 Eh
Sum of electronic and zero-point Energies -594.058634 Eh
Sum of electronic and thermal Energies -594.046125 Eh
Sum of electronic and thermal Enthalpies -594.045180 Eh
Sum of electronic and thermal Free Energies -594.098102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8595 2.8015 0.0025 2.9304

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5838 -79.8600 -86.6664 -3.8459 -0.0041 -0.0072

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