GENERAL INFO

Title: 000008280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 1 O 3
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: -553.119631297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5285 -1.2866 -0.1902 2.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6621 -78.4693 -61.5424 -11.1431 -2.0990 -2.0499

JOB |

Energies

Energy Value Units
SCF Done: -553.119642479 Eh
Zero-point correction 0.175275 Eh
Thermal correction to Energy 0.186422 Eh
Thermal correction to Enthalpy 0.187366 Eh
Thermal correction to Gibbs Free Energy 0.138708 Eh
Sum of electronic and zero-point Energies -552.944367 Eh
Sum of electronic and thermal Energies -552.933220 Eh
Sum of electronic and thermal Enthalpies -552.932276 Eh
Sum of electronic and thermal Free Energies -552.980935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4116 1.4188 0.1468 2.0068

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9395 -80.3758 -61.4302 9.5750 1.8866 -1.8808

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