GENERAL INFO

Title: 000038703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 F 1 N 3 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: -919.503261119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4446 -1.7314 2.3554 3.2608

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7859 -105.8111 -108.2437 7.0605 3.2015 -5.0587

JOB |

Energies

Energy Value Units
SCF Done: -919.503258523 Eh
Zero-point correction 0.298471 Eh
Thermal correction to Energy 0.316985 Eh
Thermal correction to Enthalpy 0.317929 Eh
Thermal correction to Gibbs Free Energy 0.249781 Eh
Sum of electronic and zero-point Energies -919.204788 Eh
Sum of electronic and thermal Energies -919.186273 Eh
Sum of electronic and thermal Enthalpies -919.185329 Eh
Sum of electronic and thermal Free Energies -919.253478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3065 -1.1712 2.7479 3.2604

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3659 -106.8988 -106.6253 7.3942 0.2536 -4.4961

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