GENERAL INFO

Title: 000233317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138814
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: -554.042762063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1785 0.9027 0.1671 1.4939

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1360 -68.7147 -73.7586 -1.4746 -0.2538 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.042764719 Eh
Zero-point correction 0.182817 Eh
Thermal correction to Energy 0.193546 Eh
Thermal correction to Enthalpy 0.194490 Eh
Thermal correction to Gibbs Free Energy 0.147750 Eh
Sum of electronic and zero-point Energies -553.859948 Eh
Sum of electronic and thermal Energies -553.849219 Eh
Sum of electronic and thermal Enthalpies -553.848275 Eh
Sum of electronic and thermal Free Energies -553.895014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1847 -0.8966 0.1567 1.4939

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9436 -68.7714 -73.7577 -1.4189 0.0070 -0.0063

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