GENERAL INFO

Title: 000090548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65241
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: -629.181213159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4959 1.2303 -0.6332 1.4699

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2398 -74.2553 -75.8681 10.3976 2.1022 -0.0147

JOB |

Energies

Energy Value Units
SCF Done: -629.181206893 Eh
Zero-point correction 0.187640 Eh
Thermal correction to Energy 0.200700 Eh
Thermal correction to Enthalpy 0.201645 Eh
Thermal correction to Gibbs Free Energy 0.146711 Eh
Sum of electronic and zero-point Energies -628.993567 Eh
Sum of electronic and thermal Energies -628.980506 Eh
Sum of electronic and thermal Enthalpies -628.979562 Eh
Sum of electronic and thermal Free Energies -629.034496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5040 -1.3458 -0.3086 1.4698

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6989 -74.8126 -76.0253 9.3632 -4.3472 -0.0450

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