GENERAL INFO

Title: 000268662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11NO3
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: -553.126362726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0134 1.3556 -0.5931 1.7934

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1840 -78.0898 -65.4882 -3.0611 1.6627 -9.1448

JOB |

Energies

Energy Value Units
SCF Done: -553.126348767 Eh
Zero-point correction 0.177034 Eh
Thermal correction to Energy 0.188164 Eh
Thermal correction to Enthalpy 0.189108 Eh
Thermal correction to Gibbs Free Energy 0.140363 Eh
Sum of electronic and zero-point Energies -552.949314 Eh
Sum of electronic and thermal Energies -552.938185 Eh
Sum of electronic and thermal Enthalpies -552.937240 Eh
Sum of electronic and thermal Free Energies -552.985986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9225 -0.9936 -1.1739 1.7934

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5898 -81.5307 -62.0236 -6.7096 -2.6022 -2.5708

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