GENERAL INFO

Title: 000037732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -480.062935097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3734 0.6835 0.8475 1.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2107 -63.3692 -69.5170 -0.4484 3.2778 1.8537

JOB |

Energies

Energy Value Units
SCF Done: -480.062933005 Eh
Zero-point correction 0.202549 Eh
Thermal correction to Energy 0.213748 Eh
Thermal correction to Enthalpy 0.214692 Eh
Thermal correction to Gibbs Free Energy 0.164563 Eh
Sum of electronic and zero-point Energies -479.860384 Eh
Sum of electronic and thermal Energies -479.849185 Eh
Sum of electronic and thermal Enthalpies -479.848241 Eh
Sum of electronic and thermal Free Energies -479.898370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3703 0.6938 -0.8442 1.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8217 -63.3384 -69.4503 0.5489 3.1758 -1.8576

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