GENERAL INFO

Title: sm4-3bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C6H13FNO2
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: -541.040026420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1908 -8.3563 -0.6182 8.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.8169 -35.7275 -54.1641 -15.1766 -0.3637 0.5604

JOB |

Energies

Energy Value Units
SCF Done: -541.040026420 Eh
Zero-point correction 0.194188 Eh
Thermal correction to Energy 0.207307 Eh
Thermal correction to Enthalpy 0.208252 Eh
Thermal correction to Gibbs Free Energy 0.153482 Eh
Sum of electronic and zero-point Energies -540.845838 Eh
Sum of electronic and thermal Energies -540.832719 Eh
Sum of electronic and thermal Enthalpies -540.831775 Eh
Sum of electronic and thermal Free Energies -540.886544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1908 -8.3563 -0.6182 8.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.8169 -35.7275 -54.1641 -15.1766 -0.3637 0.5604

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