GENERAL INFO

Title: 000079194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51548
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: -554.070998405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7596 -2.3423 -0.0111 2.9296

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2544 -71.0460 -74.2733 15.8973 0.0281 -0.0075

JOB |

Energies

Energy Value Units
SCF Done: -554.071002335 Eh
Zero-point correction 0.182654 Eh
Thermal correction to Energy 0.194074 Eh
Thermal correction to Enthalpy 0.195018 Eh
Thermal correction to Gibbs Free Energy 0.145327 Eh
Sum of electronic and zero-point Energies -553.888348 Eh
Sum of electronic and thermal Energies -553.876929 Eh
Sum of electronic and thermal Enthalpies -553.875984 Eh
Sum of electronic and thermal Free Energies -553.925676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6877 2.3947 0.0108 2.9297

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2417 -72.0449 -74.2734 -15.3923 -0.0324 -0.0040

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