GENERAL INFO

Title: 000140672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -596.677308961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3242 -3.7627 0.0111 3.7767

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0804 -82.6113 -88.5831 -14.7425 0.0431 0.0070

JOB |

Energies

Energy Value Units
SCF Done: -596.677296457 Eh
Zero-point correction 0.262217 Eh
Thermal correction to Energy 0.276387 Eh
Thermal correction to Enthalpy 0.277331 Eh
Thermal correction to Gibbs Free Energy 0.221340 Eh
Sum of electronic and zero-point Energies -596.415079 Eh
Sum of electronic and thermal Energies -596.400910 Eh
Sum of electronic and thermal Enthalpies -596.399966 Eh
Sum of electronic and thermal Free Energies -596.455957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2583 -3.7678 0.0092 3.7767

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5908 -83.0088 -88.5828 -14.7704 0.0385 0.0050

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