GENERAL INFO

Title: 000198121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -595.332814740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9949 -2.6081 -0.2467 3.2928

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1300 -74.6553 -83.4777 1.1763 3.7526 6.3527

JOB |

Energies

Energy Value Units
SCF Done: -595.332784383 Eh
Zero-point correction 0.239117 Eh
Thermal correction to Energy 0.253465 Eh
Thermal correction to Enthalpy 0.254409 Eh
Thermal correction to Gibbs Free Energy 0.196991 Eh
Sum of electronic and zero-point Energies -595.093668 Eh
Sum of electronic and thermal Energies -595.079319 Eh
Sum of electronic and thermal Enthalpies -595.078375 Eh
Sum of electronic and thermal Free Energies -595.135793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7877 -2.6738 -0.7050 3.2928

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8071 -72.9986 -86.9666 -3.9663 2.7323 -1.4443

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