GENERAL INFO

Title: 000290544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182550
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: -630.054649527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5508 -2.3874 1.2790 4.4658

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3059 -77.0488 -82.4855 -12.5637 5.5131 -2.0434

JOB |

Energies

Energy Value Units
SCF Done: -630.054649058 Eh
Zero-point correction 0.192401 Eh
Thermal correction to Energy 0.206016 Eh
Thermal correction to Enthalpy 0.206960 Eh
Thermal correction to Gibbs Free Energy 0.151972 Eh
Sum of electronic and zero-point Energies -629.862248 Eh
Sum of electronic and thermal Energies -629.848634 Eh
Sum of electronic and thermal Enthalpies -629.847689 Eh
Sum of electronic and thermal Free Energies -629.902677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3986 -2.4439 1.5557 4.4657

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5412 -78.5086 -82.6590 -13.0140 6.9763 -1.6541

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