GENERAL INFO

Title: 000214733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19ClF2N2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1351.05295573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6775 2.0222 0.9300 6.0982

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7720 -126.4253 -122.4654 -0.4299 -9.8276 1.6211

JOB |

Energies

Energy Value Units
SCF Done: -1351.05288173 Eh
Zero-point correction 0.313050 Eh
Thermal correction to Energy 0.333604 Eh
Thermal correction to Enthalpy 0.334548 Eh
Thermal correction to Gibbs Free Energy 0.259646 Eh
Sum of electronic and zero-point Energies -1350.739831 Eh
Sum of electronic and thermal Energies -1350.719278 Eh
Sum of electronic and thermal Enthalpies -1350.718333 Eh
Sum of electronic and thermal Free Energies -1350.793236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7502 0.4329 -1.9847 6.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0699 -124.0998 -126.2436 -9.8820 1.2428 -1.5853

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