GENERAL INFO

Title: 000235533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137258
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: -631.371924321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5582 1.0128 -0.3067 1.8835

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6659 -78.3447 -86.4902 0.6993 0.0993 5.3422

JOB |

Energies

Energy Value Units
SCF Done: -631.371924451 Eh
Zero-point correction 0.219790 Eh
Thermal correction to Energy 0.232148 Eh
Thermal correction to Enthalpy 0.233092 Eh
Thermal correction to Gibbs Free Energy 0.181257 Eh
Sum of electronic and zero-point Energies -631.152135 Eh
Sum of electronic and thermal Energies -631.139777 Eh
Sum of electronic and thermal Enthalpies -631.138832 Eh
Sum of electronic and thermal Free Energies -631.190668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5491 1.0233 -0.3194 1.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0243 -77.6378 -87.1393 0.6110 0.5814 4.8362

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