GENERAL INFO

Title: 000145678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79169
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: -440.795821715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0968 -1.4613 0.5987 1.5821

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8105 -53.7671 -63.4038 -0.4296 4.4717 1.7253

JOB |

Energies

Energy Value Units
SCF Done: -440.795828731 Eh
Zero-point correction 0.172808 Eh
Thermal correction to Energy 0.183068 Eh
Thermal correction to Enthalpy 0.184012 Eh
Thermal correction to Gibbs Free Energy 0.137822 Eh
Sum of electronic and zero-point Energies -440.623021 Eh
Sum of electronic and thermal Energies -440.612761 Eh
Sum of electronic and thermal Enthalpies -440.611816 Eh
Sum of electronic and thermal Free Energies -440.658007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0721 -1.4643 -0.5948 1.5821

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6828 -54.0716 -63.5915 0.3735 4.3017 -1.7577

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