GENERAL INFO

Title: 000087499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -593.333789702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1743 0.1331 -0.0585 0.2270

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6834 -71.8228 -80.5649 -5.8062 -1.5308 1.5745

JOB |

Energies

Energy Value Units
SCF Done: -593.333809496 Eh
Zero-point correction 0.212199 Eh
Thermal correction to Energy 0.225053 Eh
Thermal correction to Enthalpy 0.225997 Eh
Thermal correction to Gibbs Free Energy 0.172914 Eh
Sum of electronic and zero-point Energies -593.121610 Eh
Sum of electronic and thermal Energies -593.108757 Eh
Sum of electronic and thermal Enthalpies -593.107813 Eh
Sum of electronic and thermal Free Energies -593.160895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1747 0.1219 0.0790 0.2272

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1586 -72.0710 -80.8359 5.5313 0.1050 -0.5552

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