GENERAL INFO

Title: 000130954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 F 1 N 1 O 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: -886.309076710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5739 -1.3912 1.4139 3.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3408 -100.5927 -112.6726 5.7684 -3.3341 8.1898

JOB |

Energies

Energy Value Units
SCF Done: -886.308991852 Eh
Zero-point correction 0.302783 Eh
Thermal correction to Energy 0.320000 Eh
Thermal correction to Enthalpy 0.320944 Eh
Thermal correction to Gibbs Free Energy 0.255038 Eh
Sum of electronic and zero-point Energies -886.006209 Eh
Sum of electronic and thermal Energies -885.988992 Eh
Sum of electronic and thermal Enthalpies -885.988048 Eh
Sum of electronic and thermal Free Energies -886.053954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7770 -0.8525 -1.4550 3.2489

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1825 -105.9727 -111.0205 -10.8383 -0.2292 -8.7880

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