GENERAL INFO

Title: 000033177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 F 1 N 1 O 4
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: -1187.65587174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9755 -2.3608 0.0301 7.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4346 -138.3488 -148.2720 -12.3849 -3.8936 0.6614

JOB |

Energies

Energy Value Units
SCF Done: -1187.65586584 Eh
Zero-point correction 0.307613 Eh
Thermal correction to Energy 0.330390 Eh
Thermal correction to Enthalpy 0.331335 Eh
Thermal correction to Gibbs Free Energy 0.253268 Eh
Sum of electronic and zero-point Energies -1187.348252 Eh
Sum of electronic and thermal Energies -1187.325475 Eh
Sum of electronic and thermal Enthalpies -1187.324531 Eh
Sum of electronic and thermal Free Energies -1187.402598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3520 -0.1791 0.3821 7.3641

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4475 -144.6402 -147.3897 4.1544 -7.0388 -1.3490

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