GENERAL INFO

Title: 000076897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48435
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: -478.901575248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0662 -0.8648 -0.3518 3.2052

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1858 -53.0753 -69.3727 6.1739 -0.5012 0.0293

JOB |

Energies

Energy Value Units
SCF Done: -478.901566457 Eh
Zero-point correction 0.181877 Eh
Thermal correction to Energy 0.191469 Eh
Thermal correction to Enthalpy 0.192413 Eh
Thermal correction to Gibbs Free Energy 0.147489 Eh
Sum of electronic and zero-point Energies -478.719690 Eh
Sum of electronic and thermal Energies -478.710097 Eh
Sum of electronic and thermal Enthalpies -478.709153 Eh
Sum of electronic and thermal Free Energies -478.754078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0553 -0.9088 0.3359 3.2052

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2848 -53.3206 -69.3799 -6.4817 -0.4343 -0.0878

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