GENERAL INFO

Title: 000150748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -630.261158736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4884 1.9835 1.6677 2.9885

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4312 -82.4132 -82.7151 -3.2666 -7.9043 -0.6164

JOB |

Energies

Energy Value Units
SCF Done: -630.261155079 Eh
Zero-point correction 0.207882 Eh
Thermal correction to Energy 0.221623 Eh
Thermal correction to Enthalpy 0.222568 Eh
Thermal correction to Gibbs Free Energy 0.165510 Eh
Sum of electronic and zero-point Energies -630.053273 Eh
Sum of electronic and thermal Energies -630.039532 Eh
Sum of electronic and thermal Enthalpies -630.038587 Eh
Sum of electronic and thermal Free Energies -630.095645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1236 2.4135 -1.7578 2.9883

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2014 -70.9328 -82.3840 10.5458 -6.7992 -5.0159

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