GENERAL INFO

Title: 000235044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NO2
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: -516.003964620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2185 3.6761 0.0004 3.8728

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6712 -61.2521 -67.4014 -4.2763 -0.0002 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -516.003963500 Eh
Zero-point correction 0.177756 Eh
Thermal correction to Energy 0.188439 Eh
Thermal correction to Enthalpy 0.189383 Eh
Thermal correction to Gibbs Free Energy 0.141151 Eh
Sum of electronic and zero-point Energies -515.826208 Eh
Sum of electronic and thermal Energies -515.815525 Eh
Sum of electronic and thermal Enthalpies -515.814581 Eh
Sum of electronic and thermal Free Energies -515.862812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1174 -3.7080 0.0004 3.8727

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6717 -60.9296 -67.4012 -5.0285 0.0005 0.0001

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