GENERAL INFO

Title: 000146378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 F 2 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: -1325.09046812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0702 7.7542 6.7459 11.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8067 -156.7823 -148.6968 -6.8948 23.4607 -1.6833

JOB |

Energies

Energy Value Units
SCF Done: -1325.09046575 Eh
Zero-point correction 0.320567 Eh
Thermal correction to Energy 0.345228 Eh
Thermal correction to Enthalpy 0.346173 Eh
Thermal correction to Gibbs Free Energy 0.262498 Eh
Sum of electronic and zero-point Energies -1324.769899 Eh
Sum of electronic and thermal Energies -1324.745237 Eh
Sum of electronic and thermal Enthalpies -1324.744293 Eh
Sum of electronic and thermal Free Energies -1324.827968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5409 4.6215 6.0855 11.4603

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3706 -153.3015 -146.3346 -1.0428 20.7481 -13.4509

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