GENERAL INFO

Title: 000258548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160920
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: -630.170466488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0954 0.0731 0.0000 0.1202

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4340 -73.3245 -85.2891 7.4809 0.0011 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -630.170461531 Eh
Zero-point correction 0.195702 Eh
Thermal correction to Energy 0.207772 Eh
Thermal correction to Enthalpy 0.208716 Eh
Thermal correction to Gibbs Free Energy 0.156990 Eh
Sum of electronic and zero-point Energies -629.974759 Eh
Sum of electronic and thermal Energies -629.962690 Eh
Sum of electronic and thermal Enthalpies -629.961746 Eh
Sum of electronic and thermal Free Energies -630.013472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0967 0.0713 0.0000 0.1202

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1278 -73.6065 -85.2890 -7.4297 0.0011 -0.0007

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