GENERAL INFO

Title: 000132804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 24 F 1 N 1 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: -1420.72381472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2209 1.3688 -0.8627 2.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5595 -176.3491 -183.4138 5.9552 8.0774 -7.4937

JOB |

Energies

Energy Value Units
SCF Done: -1420.72379775 Eh
Zero-point correction 0.431063 Eh
Thermal correction to Energy 0.459474 Eh
Thermal correction to Enthalpy 0.460418 Eh
Thermal correction to Gibbs Free Energy 0.371157 Eh
Sum of electronic and zero-point Energies -1420.292734 Eh
Sum of electronic and thermal Energies -1420.264324 Eh
Sum of electronic and thermal Enthalpies -1420.263380 Eh
Sum of electronic and thermal Free Energies -1420.352641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0641 -1.6815 -0.6755 2.7467

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5984 -173.6222 -184.9826 3.3237 -9.1001 5.5519

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