GENERAL INFO

Title: 000021156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14507
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: -440.820017159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3687 1.4813 -0.8819 2.9297

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0169 -57.9717 -60.9022 -2.4173 -0.4617 -0.5219

JOB |

Energies

Energy Value Units
SCF Done: -440.820017994 Eh
Zero-point correction 0.174386 Eh
Thermal correction to Energy 0.184506 Eh
Thermal correction to Enthalpy 0.185450 Eh
Thermal correction to Gibbs Free Energy 0.138380 Eh
Sum of electronic and zero-point Energies -440.645632 Eh
Sum of electronic and thermal Energies -440.635512 Eh
Sum of electronic and thermal Enthalpies -440.634568 Eh
Sum of electronic and thermal Free Energies -440.681638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3636 1.4887 0.8833 2.9297

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1392 -57.8875 -60.9500 2.3983 -0.4475 0.4524

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