GENERAL INFO

Title: 000046194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31404
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: -553.989586324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2714 3.2365 0.7518 4.0249

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2318 -70.1930 -73.4713 -7.4455 2.8851 -3.7052

JOB |

Energies

Energy Value Units
SCF Done: -553.989585711 Eh
Zero-point correction 0.181570 Eh
Thermal correction to Energy 0.193797 Eh
Thermal correction to Enthalpy 0.194741 Eh
Thermal correction to Gibbs Free Energy 0.142824 Eh
Sum of electronic and zero-point Energies -553.808015 Eh
Sum of electronic and thermal Energies -553.795789 Eh
Sum of electronic and thermal Enthalpies -553.794844 Eh
Sum of electronic and thermal Free Energies -553.846761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2551 3.2573 -0.7098 4.0249

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3195 -70.2321 -73.6301 7.5600 2.4943 3.7834

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