GENERAL INFO

Title: 000013060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 F 1 N 2
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: -635.509688789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0768 4.2922 -0.2193 4.7733

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9584 -75.3053 -84.8539 -8.3349 -3.2638 3.0226

JOB |

Energies

Energy Value Units
SCF Done: -635.509682561 Eh
Zero-point correction 0.219114 Eh
Thermal correction to Energy 0.232312 Eh
Thermal correction to Enthalpy 0.233257 Eh
Thermal correction to Gibbs Free Energy 0.179359 Eh
Sum of electronic and zero-point Energies -635.290568 Eh
Sum of electronic and thermal Energies -635.277370 Eh
Sum of electronic and thermal Enthalpies -635.276426 Eh
Sum of electronic and thermal Free Energies -635.330324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0145 3.9744 -1.7131 4.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3730 -73.5007 -85.5777 -9.3904 -1.4184 0.8371

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