GENERAL INFO

Title: 000225361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO2
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: -631.378267536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3252 4.4099 -2.0432 5.8889

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1509 -86.8664 -85.0821 0.9303 -1.8223 1.0556

JOB |

Energies

Energy Value Units
SCF Done: -631.378286634 Eh
Zero-point correction 0.220515 Eh
Thermal correction to Energy 0.232274 Eh
Thermal correction to Enthalpy 0.233218 Eh
Thermal correction to Gibbs Free Energy 0.182355 Eh
Sum of electronic and zero-point Energies -631.157771 Eh
Sum of electronic and thermal Energies -631.146013 Eh
Sum of electronic and thermal Enthalpies -631.145069 Eh
Sum of electronic and thermal Free Energies -631.195932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9095 -4.4032 0.0927 5.8891

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3640 -85.9159 -84.6415 3.8375 0.5623 0.6976

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