GENERAL INFO

Title: 000156588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95493
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: -629.199254320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0632 0.5267 1.5058 3.4537

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9628 -79.5099 -77.6071 -4.8708 -9.2198 2.3383

JOB |

Energies

Energy Value Units
SCF Done: -629.199269392 Eh
Zero-point correction 0.188638 Eh
Thermal correction to Energy 0.201375 Eh
Thermal correction to Enthalpy 0.202319 Eh
Thermal correction to Gibbs Free Energy 0.148282 Eh
Sum of electronic and zero-point Energies -629.010632 Eh
Sum of electronic and thermal Energies -628.997895 Eh
Sum of electronic and thermal Enthalpies -628.996950 Eh
Sum of electronic and thermal Free Energies -629.050987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0827 -0.5919 1.4405 3.4538

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4756 -79.3264 -77.6121 -5.3139 8.8930 -2.4333

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