GENERAL INFO

Title: 000054330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 O 2
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: -631.290759084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9052 2.6423 1.6109 3.6341

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5432 -79.8997 -84.9617 -12.9796 -6.6230 1.2145

JOB |

Energies

Energy Value Units
SCF Done: -631.290758953 Eh
Zero-point correction 0.215768 Eh
Thermal correction to Energy 0.228879 Eh
Thermal correction to Enthalpy 0.229823 Eh
Thermal correction to Gibbs Free Energy 0.174386 Eh
Sum of electronic and zero-point Energies -631.074990 Eh
Sum of electronic and thermal Energies -631.061880 Eh
Sum of electronic and thermal Enthalpies -631.060936 Eh
Sum of electronic and thermal Free Energies -631.116373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1794 2.9046 0.1426 3.6341

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2513 -76.3972 -84.7697 13.2719 0.5347 1.1519

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