GENERAL INFO

Title: 000242029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146462
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: -593.293798303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8697 -0.2644 0.0853 0.9130

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2922 -72.6380 -76.8496 0.1013 -0.8880 -0.0908

JOB |

Energies

Energy Value Units
SCF Done: -593.293755288 Eh
Zero-point correction 0.212305 Eh
Thermal correction to Energy 0.225275 Eh
Thermal correction to Enthalpy 0.226220 Eh
Thermal correction to Gibbs Free Energy 0.171471 Eh
Sum of electronic and zero-point Energies -593.081451 Eh
Sum of electronic and thermal Energies -593.068480 Eh
Sum of electronic and thermal Enthalpies -593.067536 Eh
Sum of electronic and thermal Free Energies -593.122284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7710 -0.4705 -0.1335 0.9130

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8034 -72.7130 -76.9459 0.0612 -0.4247 -0.3054

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