GENERAL INFO

Title: 000111178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88618
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: -629.197238940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7376 -1.7924 -2.0034 3.2009

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1536 -76.0904 -77.0477 -6.5613 3.2048 -2.8840

JOB |

Energies

Energy Value Units
SCF Done: -629.197248882 Eh
Zero-point correction 0.188871 Eh
Thermal correction to Energy 0.201171 Eh
Thermal correction to Enthalpy 0.202115 Eh
Thermal correction to Gibbs Free Energy 0.148996 Eh
Sum of electronic and zero-point Energies -629.008378 Eh
Sum of electronic and thermal Energies -628.996078 Eh
Sum of electronic and thermal Enthalpies -628.995133 Eh
Sum of electronic and thermal Free Energies -629.048253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6721 -1.8045 2.0478 3.2009

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3980 -76.3086 -76.9466 6.5631 3.1150 2.8574

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