GENERAL INFO

Title: 000034289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -478.873755488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9994 -4.2613 1.3377 5.3800

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8770 -74.3660 -67.7728 2.6671 -1.3867 1.4831

JOB |

Energies

Energy Value Units
SCF Done: -478.873743923 Eh
Zero-point correction 0.179318 Eh
Thermal correction to Energy 0.189899 Eh
Thermal correction to Enthalpy 0.190844 Eh
Thermal correction to Gibbs Free Energy 0.143481 Eh
Sum of electronic and zero-point Energies -478.694426 Eh
Sum of electronic and thermal Energies -478.683844 Eh
Sum of electronic and thermal Enthalpies -478.682900 Eh
Sum of electronic and thermal Free Energies -478.730263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1093 -3.4506 0.3869 5.3798

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7953 -70.6971 -67.7514 -7.9598 0.5486 1.3848

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