GENERAL INFO

Title: 000139835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -629.103347697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2718 -0.0021 -1.3509 6.4156

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6755 -69.8632 -76.4419 -0.0127 -7.0703 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -629.103352737 Eh
Zero-point correction 0.185052 Eh
Thermal correction to Energy 0.197819 Eh
Thermal correction to Enthalpy 0.198763 Eh
Thermal correction to Gibbs Free Energy 0.145469 Eh
Sum of electronic and zero-point Energies -628.918300 Eh
Sum of electronic and thermal Energies -628.905533 Eh
Sum of electronic and thermal Enthalpies -628.904589 Eh
Sum of electronic and thermal Free Energies -628.957883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2860 -0.0023 1.2832 6.4156

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3780 -69.8631 -76.6662 0.0147 -6.9515 0.0022

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