GENERAL INFO

Title: 000004410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 F 1 N 2 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: -1245.34432297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8367 -6.5242 2.2005 9.0263

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3583 -153.6829 -149.5820 5.8951 12.5880 -3.4457

JOB |

Energies

Energy Value Units
SCF Done: -1245.34428770 Eh
Zero-point correction 0.372968 Eh
Thermal correction to Energy 0.396310 Eh
Thermal correction to Enthalpy 0.397254 Eh
Thermal correction to Gibbs Free Energy 0.319745 Eh
Sum of electronic and zero-point Energies -1244.971319 Eh
Sum of electronic and thermal Energies -1244.947978 Eh
Sum of electronic and thermal Enthalpies -1244.947034 Eh
Sum of electronic and thermal Free Energies -1245.024542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8618 6.6785 1.5826 9.0259

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4597 -153.3333 -150.2493 5.5835 -13.2902 4.0450

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