GENERAL INFO

Title: 000176749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 F 3 N 3 O 1
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: -1079.61703546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1628 3.6044 -2.5396 4.4122

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5512 -123.5606 -126.1904 11.2798 -4.7976 -2.7496

JOB |

Energies

Energy Value Units
SCF Done: -1079.61702148 Eh
Zero-point correction 0.261344 Eh
Thermal correction to Energy 0.281071 Eh
Thermal correction to Enthalpy 0.282015 Eh
Thermal correction to Gibbs Free Energy 0.210389 Eh
Sum of electronic and zero-point Energies -1079.355678 Eh
Sum of electronic and thermal Energies -1079.335950 Eh
Sum of electronic and thermal Enthalpies -1079.335006 Eh
Sum of electronic and thermal Free Energies -1079.406632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1771 -3.9054 2.0455 4.4122

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5668 -122.7787 -126.9815 -11.2179 3.0087 -2.2312

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