GENERAL INFO

Title: 000107819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84729
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: -554.020092305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7221 -2.2025 0.0534 2.3184

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4950 -76.7657 -71.8623 21.0969 -0.3029 0.0299

JOB |

Energies

Energy Value Units
SCF Done: -554.020092380 Eh
Zero-point correction 0.183049 Eh
Thermal correction to Energy 0.195008 Eh
Thermal correction to Enthalpy 0.195952 Eh
Thermal correction to Gibbs Free Energy 0.142825 Eh
Sum of electronic and zero-point Energies -553.837043 Eh
Sum of electronic and thermal Energies -553.825084 Eh
Sum of electronic and thermal Enthalpies -553.824140 Eh
Sum of electronic and thermal Free Energies -553.877267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6951 -2.2115 0.0372 2.3184

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6769 -77.3535 -71.8620 20.4341 -0.1413 -0.0076

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