GENERAL INFO

Title: 000236072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136709
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: -593.274756862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9733 -1.2856 0.6147 2.4341

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3568 -71.1298 -80.5835 5.1242 3.1004 0.1119

JOB |

Energies

Energy Value Units
SCF Done: -593.274745625 Eh
Zero-point correction 0.212185 Eh
Thermal correction to Energy 0.225033 Eh
Thermal correction to Enthalpy 0.225977 Eh
Thermal correction to Gibbs Free Energy 0.173179 Eh
Sum of electronic and zero-point Energies -593.062561 Eh
Sum of electronic and thermal Energies -593.049712 Eh
Sum of electronic and thermal Enthalpies -593.048768 Eh
Sum of electronic and thermal Free Energies -593.101566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9926 1.3117 0.4845 2.4343

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7472 -71.2409 -80.3779 4.7579 -3.6954 -0.8341

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