GENERAL INFO

Title: 000242217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO2
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: -553.985992940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9538 -0.5182 0.1786 1.1001

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8051 -66.3712 -71.7553 1.4210 5.9879 -1.7489

JOB |

Energies

Energy Value Units
SCF Done: -553.985979254 Eh
Zero-point correction 0.182048 Eh
Thermal correction to Energy 0.194071 Eh
Thermal correction to Enthalpy 0.195016 Eh
Thermal correction to Gibbs Free Energy 0.142796 Eh
Sum of electronic and zero-point Energies -553.803931 Eh
Sum of electronic and thermal Energies -553.791908 Eh
Sum of electronic and thermal Enthalpies -553.790964 Eh
Sum of electronic and thermal Free Energies -553.843183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9852 -0.4554 -0.1807 1.1003

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8461 -66.4083 -71.8785 -2.0795 5.5819 1.9138

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