GENERAL INFO

Title: 000291345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13F3N4
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: -1096.55157500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7770 -5.9011 0.7801 6.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0730 -112.2528 -130.2419 22.0838 1.5717 -2.8967

JOB |

Energies

Energy Value Units
SCF Done: -1096.55155601 Eh
Zero-point correction 0.254242 Eh
Thermal correction to Energy 0.273227 Eh
Thermal correction to Enthalpy 0.274171 Eh
Thermal correction to Gibbs Free Energy 0.204549 Eh
Sum of electronic and zero-point Energies -1096.297314 Eh
Sum of electronic and thermal Energies -1096.278329 Eh
Sum of electronic and thermal Enthalpies -1096.277385 Eh
Sum of electronic and thermal Free Energies -1096.347007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0760 5.9050 -0.0956 6.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8845 -109.0428 -130.8068 -21.2589 -3.7061 -1.7701

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