GENERAL INFO

Title: prod5-5beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H4F6N
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: -846.247418618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1628 -1.3558 -0.3564 1.4113

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0621 -60.3088 -52.2983 0.0292 -11.3257 -0.0681

JOB |

Energies

Energy Value Units
SCF Done: -846.247418618 Eh
Zero-point correction 0.098030 Eh
Thermal correction to Energy 0.109386 Eh
Thermal correction to Enthalpy 0.110330 Eh
Thermal correction to Gibbs Free Energy 0.057813 Eh
Sum of electronic and zero-point Energies -846.149388 Eh
Sum of electronic and thermal Energies -846.138033 Eh
Sum of electronic and thermal Enthalpies -846.137089 Eh
Sum of electronic and thermal Free Energies -846.189605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1628 -1.3558 -0.3564 1.4113

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0621 -60.3088 -52.2983 0.0292 -11.3257 -0.0681

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