GENERAL INFO

Title: 000179795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 F 3 N 1 O 5
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: -1424.22833119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2712 -2.7330 -1.1481 7.8523

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4252 -158.2527 -139.5992 17.2968 -9.4188 9.4980

JOB |

Energies

Energy Value Units
SCF Done: -1424.22831976 Eh
Zero-point correction 0.308986 Eh
Thermal correction to Energy 0.335330 Eh
Thermal correction to Enthalpy 0.336274 Eh
Thermal correction to Gibbs Free Energy 0.245236 Eh
Sum of electronic and zero-point Energies -1423.919334 Eh
Sum of electronic and thermal Energies -1423.892990 Eh
Sum of electronic and thermal Enthalpies -1423.892046 Eh
Sum of electronic and thermal Free Energies -1423.983084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1954 2.8206 -1.3872 7.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7495 -136.1597 -162.8143 -1.8270 19.1626 4.1558

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