GENERAL INFO

Title: 000292976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20F2N4
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: -1039.15288375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 3.7949 -0.0104 3.7949

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0451 -127.7217 -123.4661 -0.0086 -2.7413 0.0116

JOB |

Energies

Energy Value Units
SCF Done: -1039.15288469 Eh
Zero-point correction 0.335898 Eh
Thermal correction to Energy 0.358728 Eh
Thermal correction to Enthalpy 0.359672 Eh
Thermal correction to Gibbs Free Energy 0.285279 Eh
Sum of electronic and zero-point Energies -1038.816986 Eh
Sum of electronic and thermal Energies -1038.794157 Eh
Sum of electronic and thermal Enthalpies -1038.793212 Eh
Sum of electronic and thermal Free Energies -1038.867605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0003 3.7949 3.7949

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0865 -123.4247 -127.9509 3.0229 -0.0016 -0.0004

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