GENERAL INFO

Title: sm6-10beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C10H14NO3
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: -669.365941843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6157 1.3269 1.3366 5.9231

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9948 -41.6141 -75.3542 -0.1134 2.5046 10.0349

JOB |

Energies

Energy Value Units
SCF Done: -669.365941843 Eh
Zero-point correction 0.233884 Eh
Thermal correction to Energy 0.248441 Eh
Thermal correction to Enthalpy 0.249385 Eh
Thermal correction to Gibbs Free Energy 0.191510 Eh
Sum of electronic and zero-point Energies -669.132057 Eh
Sum of electronic and thermal Energies -669.117501 Eh
Sum of electronic and thermal Enthalpies -669.116557 Eh
Sum of electronic and thermal Free Energies -669.174432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6157 1.3269 1.3366 5.9231

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9948 -41.6141 -75.3542 -0.1134 2.5046 10.0349

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