GENERAL INFO

Title: 000195585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 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: -1089.47423179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6494 -7.7001 -0.1206 10.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4188 -134.1089 -124.9407 7.3860 1.0643 2.8512

JOB |

Energies

Energy Value Units
SCF Done: -1089.47420023 Eh
Zero-point correction 0.279619 Eh
Thermal correction to Energy 0.300599 Eh
Thermal correction to Enthalpy 0.301543 Eh
Thermal correction to Gibbs Free Energy 0.228091 Eh
Sum of electronic and zero-point Energies -1089.194582 Eh
Sum of electronic and thermal Energies -1089.173601 Eh
Sum of electronic and thermal Enthalpies -1089.172657 Eh
Sum of electronic and thermal Free Energies -1089.246109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7766 7.5866 -0.2053 10.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2971 -134.0883 -124.9780 -6.6243 -0.2131 2.0325

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