GENERAL INFO

Title: 000175593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107067
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: -629.147543578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3743 0.2352 -2.1901 2.2343

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8461 -71.9025 -79.3601 -5.0081 12.3916 -0.0367

JOB |

Energies

Energy Value Units
SCF Done: -629.147530928 Eh
Zero-point correction 0.188822 Eh
Thermal correction to Energy 0.200151 Eh
Thermal correction to Enthalpy 0.201096 Eh
Thermal correction to Gibbs Free Energy 0.150474 Eh
Sum of electronic and zero-point Energies -628.958709 Eh
Sum of electronic and thermal Energies -628.947380 Eh
Sum of electronic and thermal Enthalpies -628.946435 Eh
Sum of electronic and thermal Free Energies -628.997057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3479 0.4755 -2.1551 2.2342

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4591 -71.9822 -79.4274 -6.2821 11.5106 0.7909

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