GENERAL INFO

Title: 000098185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: -672.951095668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9567 -2.3439 -1.9518 3.1966

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4815 -95.2410 -87.7610 -9.2155 -2.5221 -6.8923

JOB |

Energies

Energy Value Units
SCF Done: -672.950980801 Eh
Zero-point correction 0.294598 Eh
Thermal correction to Energy 0.308070 Eh
Thermal correction to Enthalpy 0.309015 Eh
Thermal correction to Gibbs Free Energy 0.253264 Eh
Sum of electronic and zero-point Energies -672.656383 Eh
Sum of electronic and thermal Energies -672.642910 Eh
Sum of electronic and thermal Enthalpies -672.641966 Eh
Sum of electronic and thermal Free Energies -672.697717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9630 -2.5445 1.6782 3.1966

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3537 -96.7622 -86.3383 9.5488 -1.6695 5.9669

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