GENERAL INFO

Title: 000214990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13FN2O3
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: -899.045281668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0620 -1.8048 2.0195 2.9092

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0624 -120.4417 -102.1696 -10.6378 10.8041 -3.4886

JOB |

Energies

Energy Value Units
SCF Done: -899.045301017 Eh
Zero-point correction 0.237651 Eh
Thermal correction to Energy 0.254300 Eh
Thermal correction to Enthalpy 0.255245 Eh
Thermal correction to Gibbs Free Energy 0.189879 Eh
Sum of electronic and zero-point Energies -898.807650 Eh
Sum of electronic and thermal Energies -898.791001 Eh
Sum of electronic and thermal Enthalpies -898.790056 Eh
Sum of electronic and thermal Free Energies -898.855422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1362 -2.3027 -1.3673 2.9091

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8841 -101.8139 -121.9247 -12.7104 -7.4549 -0.8544

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