GENERAL INFO

Title: 000267386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO2
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: -593.332380761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3626 -0.0523 0.0209 1.3637

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5222 -66.7801 -80.5055 6.3581 0.0215 0.2079

JOB |

Energies

Energy Value Units
SCF Done: -593.332381630 Eh
Zero-point correction 0.211201 Eh
Thermal correction to Energy 0.224821 Eh
Thermal correction to Enthalpy 0.225765 Eh
Thermal correction to Gibbs Free Energy 0.171350 Eh
Sum of electronic and zero-point Energies -593.121181 Eh
Sum of electronic and thermal Energies -593.107561 Eh
Sum of electronic and thermal Enthalpies -593.106617 Eh
Sum of electronic and thermal Free Energies -593.161032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3628 0.0482 -0.0004 1.3637

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3721 -66.8095 -80.5082 -6.3909 -0.0161 -0.0187

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