GENERAL INFO

Title: 000007610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -440.836177928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4872 1.6984 -0.0020 2.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0770 -54.3858 -64.9596 2.7157 0.0069 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -440.836173457 Eh
Zero-point correction 0.173355 Eh
Thermal correction to Energy 0.183801 Eh
Thermal correction to Enthalpy 0.184745 Eh
Thermal correction to Gibbs Free Energy 0.138341 Eh
Sum of electronic and zero-point Energies -440.662819 Eh
Sum of electronic and thermal Energies -440.652373 Eh
Sum of electronic and thermal Enthalpies -440.651429 Eh
Sum of electronic and thermal Free Energies -440.697832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4577 -1.7237 0.0020 2.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9708 -54.5141 -64.9595 -2.5259 -0.0064 -0.0019

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