GENERAL INFO

Title: 000286303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO3
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: -706.536252442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1779 -0.1494 -2.6094 2.6197

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7032 -94.5868 -86.7652 -4.1004 3.4176 -1.2131

JOB |

Energies

Energy Value Units
SCF Done: -706.536223631 Eh
Zero-point correction 0.222134 Eh
Thermal correction to Energy 0.236729 Eh
Thermal correction to Enthalpy 0.237673 Eh
Thermal correction to Gibbs Free Energy 0.177885 Eh
Sum of electronic and zero-point Energies -706.314090 Eh
Sum of electronic and thermal Energies -706.299494 Eh
Sum of electronic and thermal Enthalpies -706.298550 Eh
Sum of electronic and thermal Free Energies -706.358338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4001 1.9338 1.7216 2.6198

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1551 -88.8515 -91.6816 4.9467 -1.5692 3.9755

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