GENERAL INFO

Title: 000223943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131381
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: -554.061372337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8232 -3.4778 -0.2361 4.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6571 -64.1918 -74.6889 -5.7824 -2.2072 -2.4979

JOB |

Energies

Energy Value Units
SCF Done: -554.061386782 Eh
Zero-point correction 0.184318 Eh
Thermal correction to Energy 0.195716 Eh
Thermal correction to Enthalpy 0.196660 Eh
Thermal correction to Gibbs Free Energy 0.146057 Eh
Sum of electronic and zero-point Energies -553.877068 Eh
Sum of electronic and thermal Energies -553.865671 Eh
Sum of electronic and thermal Enthalpies -553.864726 Eh
Sum of electronic and thermal Free Energies -553.915330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7308 3.5581 0.0598 4.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4677 -64.8894 -74.4214 5.7183 1.7474 -2.6326

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