GENERAL INFO

Title: sm6-3bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C6H14NO3
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: -517.013699577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5968 -5.7211 1.2131 6.3989

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5660 -16.7143 -56.8142 -12.6690 1.3147 4.6093

JOB |

Energies

Energy Value Units
SCF Done: -517.013699577 Eh
Zero-point correction 0.206031 Eh
Thermal correction to Energy 0.219581 Eh
Thermal correction to Enthalpy 0.220525 Eh
Thermal correction to Gibbs Free Energy 0.165305 Eh
Sum of electronic and zero-point Energies -516.807669 Eh
Sum of electronic and thermal Energies -516.794119 Eh
Sum of electronic and thermal Enthalpies -516.793174 Eh
Sum of electronic and thermal Free Energies -516.848394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5968 -5.7211 1.2131 6.3989

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5660 -16.7143 -56.8142 -12.6690 1.3147 4.6093

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