GENERAL INFO

Title: 000121606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92386
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: -553.088493755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1487 -1.5915 -0.1588 2.6786

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6336 -64.9522 -62.1835 8.8778 -1.2276 -1.1045

JOB |

Energies

Energy Value Units
SCF Done: -553.088491946 Eh
Zero-point correction 0.177880 Eh
Thermal correction to Energy 0.189028 Eh
Thermal correction to Enthalpy 0.189972 Eh
Thermal correction to Gibbs Free Energy 0.139929 Eh
Sum of electronic and zero-point Energies -552.910612 Eh
Sum of electronic and thermal Energies -552.899464 Eh
Sum of electronic and thermal Enthalpies -552.898520 Eh
Sum of electronic and thermal Free Energies -552.948563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1756 -1.5526 0.1762 2.6786

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5349 -65.3479 -62.2056 -8.9804 -1.5259 0.9445

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