GENERAL INFO

Title: sm6-3beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C6H12NO2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -440.563586761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5100 -4.8363 1.5857 5.3089

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3011 -16.7467 -50.7066 -6.6448 0.9863 1.3218

JOB |

Energies

Energy Value Units
SCF Done: -440.563586761 Eh
Zero-point correction 0.181555 Eh
Thermal correction to Energy 0.192076 Eh
Thermal correction to Enthalpy 0.193021 Eh
Thermal correction to Gibbs Free Energy 0.145450 Eh
Sum of electronic and zero-point Energies -440.382031 Eh
Sum of electronic and thermal Energies -440.371510 Eh
Sum of electronic and thermal Enthalpies -440.370566 Eh
Sum of electronic and thermal Free Energies -440.418137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5100 -4.8363 1.5857 5.3089

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3011 -16.7467 -50.7066 -6.6448 0.9863 1.3218

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