GENERAL INFO

Title: 000230549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO2
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: -631.364367786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8187 0.7578 -1.4364 3.2531

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6854 -78.3647 -87.2987 -3.7341 -9.7076 -6.5452

JOB |

Energies

Energy Value Units
SCF Done: -631.364341872 Eh
Zero-point correction 0.217659 Eh
Thermal correction to Energy 0.230770 Eh
Thermal correction to Enthalpy 0.231714 Eh
Thermal correction to Gibbs Free Energy 0.177010 Eh
Sum of electronic and zero-point Energies -631.146683 Eh
Sum of electronic and thermal Energies -631.133572 Eh
Sum of electronic and thermal Enthalpies -631.132628 Eh
Sum of electronic and thermal Free Energies -631.187332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8626 1.5239 -0.2554 3.2530

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3436 -77.2874 -87.8924 5.0864 -9.1032 5.8101

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