GENERAL INFO

Title: 000231006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO2
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: -592.097941216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0154 2.2706 0.0507 3.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7252 -69.6405 -81.6174 -26.3985 -0.4522 -0.1184

JOB |

Energies

Energy Value Units
SCF Done: -592.097946493 Eh
Zero-point correction 0.189420 Eh
Thermal correction to Energy 0.201996 Eh
Thermal correction to Enthalpy 0.202940 Eh
Thermal correction to Gibbs Free Energy 0.149749 Eh
Sum of electronic and zero-point Energies -591.908526 Eh
Sum of electronic and thermal Energies -591.895951 Eh
Sum of electronic and thermal Enthalpies -591.895006 Eh
Sum of electronic and thermal Free Energies -591.948198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9680 2.3329 0.0045 3.7752

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7114 -70.7315 -81.6101 26.2440 -0.0033 0.0023

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