GENERAL INFO

Title: 000193103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116219
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: -671.783629226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6849 3.2155 -0.6326 4.2365

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2435 -86.2062 -93.5128 -9.9979 5.8259 -1.4819

JOB |

Energies

Energy Value Units
SCF Done: -671.783610520 Eh
Zero-point correction 0.267102 Eh
Thermal correction to Energy 0.283075 Eh
Thermal correction to Enthalpy 0.284019 Eh
Thermal correction to Gibbs Free Energy 0.221507 Eh
Sum of electronic and zero-point Energies -671.516509 Eh
Sum of electronic and thermal Energies -671.500535 Eh
Sum of electronic and thermal Enthalpies -671.499591 Eh
Sum of electronic and thermal Free Energies -671.562104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7367 -2.8779 -1.4750 4.2364

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5155 -87.9600 -92.4030 12.3131 1.7241 2.4777

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