GENERAL INFO

Title: 000098172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 O 2
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: -671.795728155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1914 1.4900 -1.2452 2.2782

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4543 -89.4726 -87.6949 -3.1480 -0.3809 1.5576

JOB |

Energies

Energy Value Units
SCF Done: -671.795743750 Eh
Zero-point correction 0.267181 Eh
Thermal correction to Energy 0.282875 Eh
Thermal correction to Enthalpy 0.283819 Eh
Thermal correction to Gibbs Free Energy 0.222178 Eh
Sum of electronic and zero-point Energies -671.528562 Eh
Sum of electronic and thermal Energies -671.512869 Eh
Sum of electronic and thermal Enthalpies -671.511925 Eh
Sum of electronic and thermal Free Energies -671.573565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1443 0.1483 -1.9641 2.2780

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7765 -87.0249 -90.4435 -2.4221 2.2174 0.8934

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