GENERAL INFO

Title: 000076952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48414
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: -671.815506045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4911 0.9630 -1.2595 5.7154

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8557 -86.5566 -86.9458 7.5669 4.9306 0.0321

JOB |

Energies

Energy Value Units
SCF Done: -671.815510750 Eh
Zero-point correction 0.268123 Eh
Thermal correction to Energy 0.284099 Eh
Thermal correction to Enthalpy 0.285043 Eh
Thermal correction to Gibbs Free Energy 0.221656 Eh
Sum of electronic and zero-point Energies -671.547388 Eh
Sum of electronic and thermal Energies -671.531412 Eh
Sum of electronic and thermal Enthalpies -671.530468 Eh
Sum of electronic and thermal Free Energies -671.593855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5521 -1.1312 0.7492 5.7155

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9160 -86.8947 -86.1033 -6.7636 -4.2745 -0.0102

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