GENERAL INFO

Title: 000097711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62510
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: -596.632231267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3922 -0.7414 -1.2868 2.0356

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7296 -81.5896 -86.5066 -1.6990 -0.1101 -0.1551

JOB |

Energies

Energy Value Units
SCF Done: -596.632233080 Eh
Zero-point correction 0.265069 Eh
Thermal correction to Energy 0.278326 Eh
Thermal correction to Enthalpy 0.279270 Eh
Thermal correction to Gibbs Free Energy 0.225138 Eh
Sum of electronic and zero-point Energies -596.367164 Eh
Sum of electronic and thermal Energies -596.353907 Eh
Sum of electronic and thermal Enthalpies -596.352963 Eh
Sum of electronic and thermal Free Energies -596.407095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3843 -0.7763 1.2748 2.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2070 -81.5946 -86.5413 1.7644 -0.3110 0.2414

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