GENERAL INFO

Title: 000254164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157633
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: -593.182682808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8939 -1.4034 -0.8348 2.5007

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6472 -79.7626 -78.3488 -3.9585 4.4134 -3.1618

JOB |

Energies

Energy Value Units
SCF Done: -593.182694556 Eh
Zero-point correction 0.213583 Eh
Thermal correction to Energy 0.224367 Eh
Thermal correction to Enthalpy 0.225311 Eh
Thermal correction to Gibbs Free Energy 0.177319 Eh
Sum of electronic and zero-point Energies -592.969111 Eh
Sum of electronic and thermal Energies -592.958328 Eh
Sum of electronic and thermal Enthalpies -592.957383 Eh
Sum of electronic and thermal Free Energies -593.005376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9907 -1.3659 -0.6526 2.5009

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3579 -81.0508 -77.6382 -2.4423 5.0836 -2.3986

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