GENERAL INFO

Title: 000023618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -514.716345241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7613 -0.8371 3.0449 4.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8762 -63.5840 -65.8409 -3.6637 9.3062 3.2070

JOB |

Energies

Energy Value Units
SCF Done: -514.716325017 Eh
Zero-point correction 0.155632 Eh
Thermal correction to Energy 0.165662 Eh
Thermal correction to Enthalpy 0.166607 Eh
Thermal correction to Gibbs Free Energy 0.118980 Eh
Sum of electronic and zero-point Energies -514.560693 Eh
Sum of electronic and thermal Energies -514.550663 Eh
Sum of electronic and thermal Enthalpies -514.549718 Eh
Sum of electronic and thermal Free Energies -514.597345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8271 0.1348 3.0958 4.1946

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3969 -61.6474 -67.4838 -0.4498 9.4602 2.6138

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