GENERAL INFO

Title: 000283844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177972
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: -593.325910080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3752 1.9027 0.3050 5.7102

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4290 -75.4806 -80.7357 -6.3986 -1.6803 1.1451

JOB |

Energies

Energy Value Units
SCF Done: -593.325907480 Eh
Zero-point correction 0.211944 Eh
Thermal correction to Energy 0.224974 Eh
Thermal correction to Enthalpy 0.225918 Eh
Thermal correction to Gibbs Free Energy 0.172294 Eh
Sum of electronic and zero-point Energies -593.113964 Eh
Sum of electronic and thermal Energies -593.100933 Eh
Sum of electronic and thermal Enthalpies -593.099989 Eh
Sum of electronic and thermal Free Energies -593.153613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3507 1.9696 0.3138 5.7103

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3310 -75.6363 -80.7135 -6.4276 -1.8531 1.1668

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