GENERAL INFO

Title: 000146154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 F 1 N 3 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: -1336.36906897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5311 -5.1189 3.9431 8.5056

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2182 -156.6688 -158.4880 1.9304 12.7549 -8.7734

JOB |

Energies

Energy Value Units
SCF Done: -1336.36891622 Eh
Zero-point correction 0.362392 Eh
Thermal correction to Energy 0.386976 Eh
Thermal correction to Enthalpy 0.387920 Eh
Thermal correction to Gibbs Free Energy 0.307154 Eh
Sum of electronic and zero-point Energies -1336.006524 Eh
Sum of electronic and thermal Energies -1335.981940 Eh
Sum of electronic and thermal Enthalpies -1335.980996 Eh
Sum of electronic and thermal Free Energies -1336.061762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6625 5.5582 -3.0646 8.5058

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2044 -154.8604 -160.0384 0.3850 -13.2950 -8.1661

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