GENERAL INFO

Title: 000140460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72692
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: -440.851874855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0093 -4.2487 0.1295 4.2507

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0813 -64.0557 -61.5379 1.0760 -2.1234 -1.4828

JOB |

Energies

Energy Value Units
SCF Done: -440.851859679 Eh
Zero-point correction 0.174816 Eh
Thermal correction to Energy 0.184493 Eh
Thermal correction to Enthalpy 0.185437 Eh
Thermal correction to Gibbs Free Energy 0.139282 Eh
Sum of electronic and zero-point Energies -440.677043 Eh
Sum of electronic and thermal Energies -440.667367 Eh
Sum of electronic and thermal Enthalpies -440.666423 Eh
Sum of electronic and thermal Free Energies -440.712578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1197 -4.2489 0.0287 4.2507

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0996 -64.1256 -61.6632 -0.7865 -2.0154 1.6584

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