GENERAL INFO

Title: 000081657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52813
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: -629.107164180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4912 -0.6001 -0.4308 7.5276

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2208 -73.5096 -77.3432 -6.3785 1.3881 0.1359

JOB |

Energies

Energy Value Units
SCF Done: -629.107146974 Eh
Zero-point correction 0.187419 Eh
Thermal correction to Energy 0.199948 Eh
Thermal correction to Enthalpy 0.200893 Eh
Thermal correction to Gibbs Free Energy 0.147313 Eh
Sum of electronic and zero-point Energies -628.919728 Eh
Sum of electronic and thermal Energies -628.907199 Eh
Sum of electronic and thermal Enthalpies -628.906254 Eh
Sum of electronic and thermal Free Energies -628.959834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5138 -0.4549 -0.0070 7.5276

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6762 -73.7638 -77.2465 -6.5714 0.0365 0.0124

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