GENERAL INFO

Title: 000178577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: -1088.18303716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5609 -1.6401 -0.2193 2.2747

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5580 -117.2981 -122.6794 -22.0482 9.7481 1.1679

JOB |

Energies

Energy Value Units
SCF Done: -1088.18302543 Eh
Zero-point correction 0.253300 Eh
Thermal correction to Energy 0.273561 Eh
Thermal correction to Enthalpy 0.274505 Eh
Thermal correction to Gibbs Free Energy 0.200969 Eh
Sum of electronic and zero-point Energies -1087.929726 Eh
Sum of electronic and thermal Energies -1087.909464 Eh
Sum of electronic and thermal Enthalpies -1087.908520 Eh
Sum of electronic and thermal Free Energies -1087.982057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5377 1.6233 -0.4177 2.2747

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3883 -117.5800 -121.8764 -22.7386 -7.0079 -1.0218

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