GENERAL INFO

Title: 000229760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO2
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: -630.160289537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5953 2.6539 -3.9550 5.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6846 -83.3559 -86.4364 -10.7010 9.7828 -1.0075

JOB |

Energies

Energy Value Units
SCF Done: -630.160308849 Eh
Zero-point correction 0.197110 Eh
Thermal correction to Energy 0.209285 Eh
Thermal correction to Enthalpy 0.210229 Eh
Thermal correction to Gibbs Free Energy 0.158371 Eh
Sum of electronic and zero-point Energies -629.963199 Eh
Sum of electronic and thermal Energies -629.951024 Eh
Sum of electronic and thermal Enthalpies -629.950080 Eh
Sum of electronic and thermal Free Energies -630.001938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9814 4.4251 0.4178 5.9672

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3108 -80.7147 -85.6564 16.3007 0.0476 -0.2500

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