GENERAL INFO

Title: 000191811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114857
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: -629.204655823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5909 2.0728 -0.2399 2.6239

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3117 -71.3449 -80.6576 -8.5770 4.4422 0.7986

JOB |

Energies

Energy Value Units
SCF Done: -629.204680135 Eh
Zero-point correction 0.187734 Eh
Thermal correction to Energy 0.200682 Eh
Thermal correction to Enthalpy 0.201626 Eh
Thermal correction to Gibbs Free Energy 0.146976 Eh
Sum of electronic and zero-point Energies -629.016946 Eh
Sum of electronic and thermal Energies -629.003998 Eh
Sum of electronic and thermal Enthalpies -629.003054 Eh
Sum of electronic and thermal Free Energies -629.057704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6259 2.0592 0.0340 2.6239

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3892 -71.2236 -80.4115 9.1142 3.4772 -1.5536

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