GENERAL INFO

Title: 000236786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136127
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: -553.092791969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5833 -3.0838 3.6437 5.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2636 -68.5732 -71.8320 2.1421 3.4653 3.7087

JOB |

Energies

Energy Value Units
SCF Done: -553.092775770 Eh
Zero-point correction 0.174480 Eh
Thermal correction to Energy 0.187015 Eh
Thermal correction to Enthalpy 0.187959 Eh
Thermal correction to Gibbs Free Energy 0.134244 Eh
Sum of electronic and zero-point Energies -552.918296 Eh
Sum of electronic and thermal Energies -552.905761 Eh
Sum of electronic and thermal Enthalpies -552.904817 Eh
Sum of electronic and thermal Free Energies -552.958532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4342 -4.7990 -0.4559 5.0294

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7280 -73.2264 -66.1782 -1.7649 3.5889 -0.0586

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