GENERAL INFO

Title: 000078354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53167
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: -554.069093804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2746 -0.6671 -4.7964 5.3501

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5496 -73.6559 -66.5379 -2.9986 -2.4450 2.5613

JOB |

Energies

Energy Value Units
SCF Done: -554.069087562 Eh
Zero-point correction 0.184497 Eh
Thermal correction to Energy 0.196105 Eh
Thermal correction to Enthalpy 0.197049 Eh
Thermal correction to Gibbs Free Energy 0.144865 Eh
Sum of electronic and zero-point Energies -553.884591 Eh
Sum of electronic and thermal Energies -553.872983 Eh
Sum of electronic and thermal Enthalpies -553.872039 Eh
Sum of electronic and thermal Free Energies -553.924222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0350 4.9450 0.1698 5.3501

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5497 -65.0977 -74.6660 1.9404 -1.3154 -1.2179

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