GENERAL INFO

Title: 000069130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 O 2
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: -553.979903566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8180 1.8465 -0.0010 6.1040

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9615 -67.5678 -71.6570 6.0302 0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -553.979895678 Eh
Zero-point correction 0.181978 Eh
Thermal correction to Energy 0.193870 Eh
Thermal correction to Enthalpy 0.194814 Eh
Thermal correction to Gibbs Free Energy 0.143700 Eh
Sum of electronic and zero-point Energies -553.797917 Eh
Sum of electronic and thermal Energies -553.786026 Eh
Sum of electronic and thermal Enthalpies -553.785081 Eh
Sum of electronic and thermal Free Energies -553.836195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7664 2.0020 0.0010 6.1040

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8210 -67.8702 -71.6572 -6.2661 -0.0009 -0.0006

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