GENERAL INFO

Title: 000193004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114310
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: -478.868974282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7240 -0.1815 -0.0003 1.7335

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0133 -69.0717 -59.3796 2.0459 -0.0037 0.0086

JOB |

Energies

Energy Value Units
SCF Done: -478.868976590 Eh
Zero-point correction 0.177111 Eh
Thermal correction to Energy 0.186734 Eh
Thermal correction to Enthalpy 0.187679 Eh
Thermal correction to Gibbs Free Energy 0.141358 Eh
Sum of electronic and zero-point Energies -478.691865 Eh
Sum of electronic and thermal Energies -478.682242 Eh
Sum of electronic and thermal Enthalpies -478.681298 Eh
Sum of electronic and thermal Free Energies -478.727619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7244 0.1765 -0.0006 1.7334

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5555 -69.0711 -59.3799 -2.1856 0.0134 0.0527

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