GENERAL INFO

Title: 000223257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131950
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: -593.274914234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6101 2.7410 0.2466 3.1885

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3908 -92.5214 -75.2318 4.1159 0.6534 -2.2998

JOB |

Energies

Energy Value Units
SCF Done: -593.274890252 Eh
Zero-point correction 0.210034 Eh
Thermal correction to Energy 0.223648 Eh
Thermal correction to Enthalpy 0.224592 Eh
Thermal correction to Gibbs Free Energy 0.168768 Eh
Sum of electronic and zero-point Energies -593.064856 Eh
Sum of electronic and thermal Energies -593.051242 Eh
Sum of electronic and thermal Enthalpies -593.050298 Eh
Sum of electronic and thermal Free Energies -593.106122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6489 -2.7292 -0.0031 3.1886

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3419 -93.3174 -74.9601 4.7088 -0.2524 0.2994

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