GENERAL INFO

Title: 000270773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172503
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: -553.982025226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2494 -0.0694 -0.5560 1.3692

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6700 -62.1922 -74.1076 0.5126 1.8580 3.6021

JOB |

Energies

Energy Value Units
SCF Done: -553.982060326 Eh
Zero-point correction 0.182531 Eh
Thermal correction to Energy 0.194460 Eh
Thermal correction to Enthalpy 0.195405 Eh
Thermal correction to Gibbs Free Energy 0.143662 Eh
Sum of electronic and zero-point Energies -553.799529 Eh
Sum of electronic and thermal Energies -553.787600 Eh
Sum of electronic and thermal Enthalpies -553.786656 Eh
Sum of electronic and thermal Free Energies -553.838398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1644 -0.0805 0.7159 1.3692

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1342 -60.9442 -74.8161 -1.5031 -1.5369 -0.0642

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