GENERAL INFO

Title: 000132824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 F 1 N 3 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: -1335.08772864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3562 6.7169 -0.1622 8.5926

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5876 -159.9518 -159.9612 3.0081 0.7101 -2.5689

JOB |

Energies

Energy Value Units
SCF Done: -1335.08774652 Eh
Zero-point correction 0.328133 Eh
Thermal correction to Energy 0.351316 Eh
Thermal correction to Enthalpy 0.352260 Eh
Thermal correction to Gibbs Free Energy 0.275227 Eh
Sum of electronic and zero-point Energies -1334.759614 Eh
Sum of electronic and thermal Energies -1334.736431 Eh
Sum of electronic and thermal Enthalpies -1334.735486 Eh
Sum of electronic and thermal Free Energies -1334.812519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0327 6.9480 0.4786 8.5925

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1127 -159.3225 -160.4601 3.2346 0.9481 -2.5579

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