GENERAL INFO

Title: 000016034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11011
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: -514.806588504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2935 0.0000 -2.0462 2.4207

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7569 -58.0943 -70.7821 -0.0039 -6.7582 -0.0101

JOB |

Energies

Energy Value Units
SCF Done: -514.806588971 Eh
Zero-point correction 0.156065 Eh
Thermal correction to Energy 0.165682 Eh
Thermal correction to Enthalpy 0.166626 Eh
Thermal correction to Gibbs Free Energy 0.120207 Eh
Sum of electronic and zero-point Energies -514.650524 Eh
Sum of electronic and thermal Energies -514.640907 Eh
Sum of electronic and thermal Enthalpies -514.639963 Eh
Sum of electronic and thermal Free Energies -514.686382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2890 0.0025 -2.0490 2.4208

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2085 -58.0943 -70.6010 0.0041 -6.5290 0.0047

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