GENERAL INFO

Title: 000239901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152889
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: -593.243679120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3259 2.1983 -0.0686 2.2234

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3886 -68.9551 -80.8043 10.3498 2.1567 1.6180

JOB |

Energies

Energy Value Units
SCF Done: -593.243664824 Eh
Zero-point correction 0.209668 Eh
Thermal correction to Energy 0.223193 Eh
Thermal correction to Enthalpy 0.224137 Eh
Thermal correction to Gibbs Free Energy 0.167538 Eh
Sum of electronic and zero-point Energies -593.033997 Eh
Sum of electronic and thermal Energies -593.020472 Eh
Sum of electronic and thermal Enthalpies -593.019528 Eh
Sum of electronic and thermal Free Energies -593.076127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3438 2.1935 -0.1177 2.2234

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1620 -69.5791 -80.4285 -10.4273 3.0726 -2.5302

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