GENERAL INFO

Title: 000007203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4626
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: -440.841986290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7624 -0.5046 -0.0010 1.8333

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0182 -49.2226 -64.9068 3.9572 -0.9517 -1.4979

JOB |

Energies

Energy Value Units
SCF Done: -440.841992855 Eh
Zero-point correction 0.174514 Eh
Thermal correction to Energy 0.184505 Eh
Thermal correction to Enthalpy 0.185449 Eh
Thermal correction to Gibbs Free Energy 0.139467 Eh
Sum of electronic and zero-point Energies -440.667478 Eh
Sum of electronic and thermal Energies -440.657488 Eh
Sum of electronic and thermal Enthalpies -440.656543 Eh
Sum of electronic and thermal Free Energies -440.702526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7297 0.6082 -0.0076 1.8335

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9567 -49.6811 -65.0709 -4.3997 0.0113 -0.0445

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