GENERAL INFO

Title: 000081353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50029
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: -593.296214981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9018 0.5282 0.0094 1.0451

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0930 -87.8396 -77.9480 -5.9438 -0.0847 -0.0179

JOB |

Energies

Energy Value Units
SCF Done: -593.296215742 Eh
Zero-point correction 0.211447 Eh
Thermal correction to Energy 0.223810 Eh
Thermal correction to Enthalpy 0.224755 Eh
Thermal correction to Gibbs Free Energy 0.171259 Eh
Sum of electronic and zero-point Energies -593.084769 Eh
Sum of electronic and thermal Energies -593.072405 Eh
Sum of electronic and thermal Enthalpies -593.071461 Eh
Sum of electronic and thermal Free Energies -593.124957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8959 0.5380 0.0075 1.0451

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3747 -87.9563 -77.9479 -5.7297 -0.0906 0.0066

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