GENERAL INFO

Title: 000011474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 1 O 1
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: -362.327591459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0239 2.5040 0.4665 4.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5357 -43.9468 -48.0898 5.6951 2.1277 3.0614

JOB |

Energies

Energy Value Units
SCF Done: -362.327604021 Eh
Zero-point correction 0.118580 Eh
Thermal correction to Energy 0.125333 Eh
Thermal correction to Enthalpy 0.126278 Eh
Thermal correction to Gibbs Free Energy 0.087376 Eh
Sum of electronic and zero-point Energies -362.209024 Eh
Sum of electronic and thermal Energies -362.202271 Eh
Sum of electronic and thermal Enthalpies -362.201326 Eh
Sum of electronic and thermal Free Energies -362.240228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3979 1.8264 0.0083 4.7621

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1090 -40.5557 -49.6258 3.9676 0.0185 -0.0092

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