GENERAL INFO

Title: 000095082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61272
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: -593.307823447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0744 -2.7202 -0.0122 2.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0334 -73.7464 -80.3750 18.7516 0.0386 -0.0179

JOB |

Energies

Energy Value Units
SCF Done: -593.307821681 Eh
Zero-point correction 0.210746 Eh
Thermal correction to Energy 0.223480 Eh
Thermal correction to Enthalpy 0.224425 Eh
Thermal correction to Gibbs Free Energy 0.171572 Eh
Sum of electronic and zero-point Energies -593.097076 Eh
Sum of electronic and thermal Energies -593.084341 Eh
Sum of electronic and thermal Enthalpies -593.083397 Eh
Sum of electronic and thermal Free Energies -593.136250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2082 2.7132 0.0115 2.7212

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2182 -75.4972 -80.3751 -18.1981 -0.0369 -0.0148

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