GENERAL INFO

Title: 000086921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57262
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: -553.077591648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0960 -2.7522 0.0234 5.7917

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7176 -69.7832 -62.4960 10.1793 -0.0976 0.0937

JOB |

Energies

Energy Value Units
SCF Done: -553.077601327 Eh
Zero-point correction 0.174566 Eh
Thermal correction to Energy 0.187549 Eh
Thermal correction to Enthalpy 0.188494 Eh
Thermal correction to Gibbs Free Energy 0.132519 Eh
Sum of electronic and zero-point Energies -552.903035 Eh
Sum of electronic and thermal Energies -552.890052 Eh
Sum of electronic and thermal Enthalpies -552.889108 Eh
Sum of electronic and thermal Free Energies -552.945082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2871 2.3643 0.0029 5.7917

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4883 -68.1180 -62.4951 -9.9308 -0.0083 0.0203

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