GENERAL INFO

Title: 000089978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57669
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: -629.218154722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6158 -2.4189 -0.0568 5.2115

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3086 -77.2364 -79.7197 6.3222 0.4482 0.1985

JOB |

Energies

Energy Value Units
SCF Done: -629.218154952 Eh
Zero-point correction 0.188251 Eh
Thermal correction to Energy 0.200746 Eh
Thermal correction to Enthalpy 0.201690 Eh
Thermal correction to Gibbs Free Energy 0.149654 Eh
Sum of electronic and zero-point Energies -629.029904 Eh
Sum of electronic and thermal Energies -629.017409 Eh
Sum of electronic and thermal Enthalpies -629.016465 Eh
Sum of electronic and thermal Free Energies -629.068501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6091 -2.4325 0.0101 5.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7113 -77.2509 -79.7333 6.3826 0.0075 -0.0085

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