GENERAL INFO

Title: 000023548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15993
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: -629.215059937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1816 1.0476 -0.0001 1.0632

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3515 -78.8867 -79.6411 -7.0239 0.0005 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -629.215061472 Eh
Zero-point correction 0.188205 Eh
Thermal correction to Energy 0.200144 Eh
Thermal correction to Enthalpy 0.201088 Eh
Thermal correction to Gibbs Free Energy 0.149702 Eh
Sum of electronic and zero-point Energies -629.026856 Eh
Sum of electronic and thermal Energies -629.014917 Eh
Sum of electronic and thermal Enthalpies -629.013973 Eh
Sum of electronic and thermal Free Energies -629.065360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1747 -1.0488 0.0001 1.0632

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2086 -79.0106 -79.6411 6.6771 -0.0004 0.0001

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