GENERAL INFO

Title: 000276520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174659
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: -593.248275604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4550 2.5268 0.6615 2.9899

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2994 -86.8556 -75.2711 7.2627 -0.0082 -4.0505

JOB |

Energies

Energy Value Units
SCF Done: -593.248223209 Eh
Zero-point correction 0.205837 Eh
Thermal correction to Energy 0.221216 Eh
Thermal correction to Enthalpy 0.222160 Eh
Thermal correction to Gibbs Free Energy 0.162972 Eh
Sum of electronic and zero-point Energies -593.042386 Eh
Sum of electronic and thermal Energies -593.027007 Eh
Sum of electronic and thermal Enthalpies -593.026063 Eh
Sum of electronic and thermal Free Energies -593.085251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5472 2.3004 1.1194 2.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5868 -86.1177 -77.5034 5.9658 0.9782 -6.3867

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