GENERAL INFO

Title: sm4-10beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C10H13FNO2
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: -693.395061336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4158 -1.2664 0.0130 7.5232

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0497 -55.8473 -71.7740 12.2369 1.1600 8.5559

JOB |

Energies

Energy Value Units
SCF Done: -693.395061336 Eh
Zero-point correction 0.222197 Eh
Thermal correction to Energy 0.236264 Eh
Thermal correction to Enthalpy 0.237208 Eh
Thermal correction to Gibbs Free Energy 0.180426 Eh
Sum of electronic and zero-point Energies -693.172864 Eh
Sum of electronic and thermal Energies -693.158797 Eh
Sum of electronic and thermal Enthalpies -693.157853 Eh
Sum of electronic and thermal Free Energies -693.214635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4158 -1.2664 0.0130 7.5232

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0497 -55.8473 -71.7740 12.2369 1.1600 8.5559

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