GENERAL INFO

Title: 000168705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103035
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: -629.186693880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7883 1.8995 -1.3814 3.6457

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6264 -70.0576 -79.9588 -0.3882 -4.2946 4.3802

JOB |

Energies

Energy Value Units
SCF Done: -629.186696876 Eh
Zero-point correction 0.187348 Eh
Thermal correction to Energy 0.200755 Eh
Thermal correction to Enthalpy 0.201699 Eh
Thermal correction to Gibbs Free Energy 0.147405 Eh
Sum of electronic and zero-point Energies -628.999349 Eh
Sum of electronic and thermal Energies -628.985942 Eh
Sum of electronic and thermal Enthalpies -628.984998 Eh
Sum of electronic and thermal Free Energies -629.039291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7625 -1.8012 1.5541 3.6457

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1491 -69.7713 -80.8107 0.2589 3.0778 4.2826

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