GENERAL INFO

Title: 000190963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 F 1 N 1
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: -543.350038318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0738 1.0530 1.7372 2.0327

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4757 -68.8656 -76.9080 0.1696 -0.8000 -1.3532

JOB |

Energies

Energy Value Units
SCF Done: -543.350002395 Eh
Zero-point correction 0.218121 Eh
Thermal correction to Energy 0.230458 Eh
Thermal correction to Enthalpy 0.231402 Eh
Thermal correction to Gibbs Free Energy 0.178766 Eh
Sum of electronic and zero-point Energies -543.131881 Eh
Sum of electronic and thermal Energies -543.119545 Eh
Sum of electronic and thermal Enthalpies -543.118600 Eh
Sum of electronic and thermal Free Energies -543.171236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0331 -1.4024 1.4709 2.0325

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4611 -69.6620 -76.1546 0.4173 0.4205 2.9444

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