GENERAL INFO

Title: 000281215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO2
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: -554.067077606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4107 0.6637 0.4942 3.5096

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0378 -67.6333 -67.4128 -9.0374 -11.2730 2.9574

JOB |

Energies

Energy Value Units
SCF Done: -554.067078473 Eh
Zero-point correction 0.184398 Eh
Thermal correction to Energy 0.196119 Eh
Thermal correction to Enthalpy 0.197063 Eh
Thermal correction to Gibbs Free Energy 0.145565 Eh
Sum of electronic and zero-point Energies -553.882680 Eh
Sum of electronic and thermal Energies -553.870960 Eh
Sum of electronic and thermal Enthalpies -553.870016 Eh
Sum of electronic and thermal Free Energies -553.921514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4272 -0.6997 -0.2819 3.5092

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5477 -63.5322 -70.9515 12.9540 4.0954 0.0315

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