GENERAL INFO

Title: 000201474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119527
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: -629.231211942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5925 -3.8187 0.0120 4.1375

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4381 -78.6513 -79.7853 -3.6282 0.4487 0.1713

JOB |

Energies

Energy Value Units
SCF Done: -629.231219932 Eh
Zero-point correction 0.188513 Eh
Thermal correction to Energy 0.201092 Eh
Thermal correction to Enthalpy 0.202037 Eh
Thermal correction to Gibbs Free Energy 0.149531 Eh
Sum of electronic and zero-point Energies -629.042707 Eh
Sum of electronic and thermal Energies -629.030127 Eh
Sum of electronic and thermal Enthalpies -629.029183 Eh
Sum of electronic and thermal Free Energies -629.081689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5220 -3.8474 -0.0071 4.1375

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2972 -78.6911 -79.7925 -4.5704 0.0262 -0.0179

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