GENERAL INFO

Title: 000122967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91680
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: -553.036069029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5421 -0.1271 -2.9731 7.1871

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4213 -61.1333 -65.3637 2.7159 -3.3842 1.6081

JOB |

Energies

Energy Value Units
SCF Done: -553.036064784 Eh
Zero-point correction 0.173250 Eh
Thermal correction to Energy 0.186250 Eh
Thermal correction to Enthalpy 0.187194 Eh
Thermal correction to Gibbs Free Energy 0.130359 Eh
Sum of electronic and zero-point Energies -552.862815 Eh
Sum of electronic and thermal Energies -552.849815 Eh
Sum of electronic and thermal Enthalpies -552.848871 Eh
Sum of electronic and thermal Free Energies -552.905706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5201 0.1497 -3.0200 7.1871

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5883 -61.1335 -65.3205 2.4277 4.1768 -1.6486

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