GENERAL INFO

Title: 000293640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190385
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: -554.020954150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4972 -0.0189 1.0459 8.5614

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9049 -81.9726 -65.9881 -0.0304 -1.0218 -0.0574

JOB |

Energies

Energy Value Units
SCF Done: -554.020903187 Eh
Zero-point correction 0.183100 Eh
Thermal correction to Energy 0.194783 Eh
Thermal correction to Enthalpy 0.195727 Eh
Thermal correction to Gibbs Free Energy 0.144615 Eh
Sum of electronic and zero-point Energies -553.837803 Eh
Sum of electronic and thermal Energies -553.826121 Eh
Sum of electronic and thermal Enthalpies -553.825176 Eh
Sum of electronic and thermal Free Energies -553.876289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4226 0.0000 1.5361 8.5615

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1662 -81.9728 -65.7943 0.0007 0.0962 -0.0018

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