GENERAL INFO

Title: 000147074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -595.421580130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3001 -0.7571 -0.5869 1.0039

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9860 -80.6277 -88.8945 -3.8518 2.7298 1.3211

JOB |

Energies

Energy Value Units
SCF Done: -595.421577633 Eh
Zero-point correction 0.241821 Eh
Thermal correction to Energy 0.254730 Eh
Thermal correction to Enthalpy 0.255674 Eh
Thermal correction to Gibbs Free Energy 0.202509 Eh
Sum of electronic and zero-point Energies -595.179756 Eh
Sum of electronic and thermal Energies -595.166847 Eh
Sum of electronic and thermal Enthalpies -595.165903 Eh
Sum of electronic and thermal Free Energies -595.219069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2926 0.7722 0.5710 1.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9235 -80.4961 -89.0104 3.9673 -2.5998 1.1324

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