GENERAL INFO

Title: 000292913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190987
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: -593.285503071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1106 1.6171 -1.8405 3.2337

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8807 -72.7726 -76.2030 -3.7139 -2.6503 -0.6303

JOB |

Energies

Energy Value Units
SCF Done: -593.285561453 Eh
Zero-point correction 0.212818 Eh
Thermal correction to Energy 0.225169 Eh
Thermal correction to Enthalpy 0.226113 Eh
Thermal correction to Gibbs Free Energy 0.174191 Eh
Sum of electronic and zero-point Energies -593.072744 Eh
Sum of electronic and thermal Energies -593.060392 Eh
Sum of electronic and thermal Enthalpies -593.059448 Eh
Sum of electronic and thermal Free Energies -593.111370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3139 -1.5970 -1.5976 3.2337

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5574 -73.1026 -75.4773 -3.6318 3.2722 0.3125

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