GENERAL INFO

Title: 000041936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27089
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: -595.455500842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0576 -3.7367 -0.3347 3.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3550 -81.2740 -84.8008 13.5213 2.4249 2.0732

JOB |

Energies

Energy Value Units
SCF Done: -595.455514377 Eh
Zero-point correction 0.240108 Eh
Thermal correction to Energy 0.254870 Eh
Thermal correction to Enthalpy 0.255814 Eh
Thermal correction to Gibbs Free Energy 0.197636 Eh
Sum of electronic and zero-point Energies -595.215406 Eh
Sum of electronic and thermal Energies -595.200645 Eh
Sum of electronic and thermal Enthalpies -595.199701 Eh
Sum of electronic and thermal Free Energies -595.257878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0670 -3.2028 -1.9493 3.8982

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1085 -80.4970 -85.7093 -11.8532 -5.8353 0.9434

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