GENERAL INFO

Title: 000054474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 F 1 N 1 O 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: -693.365804114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7858 -2.5610 0.4548 3.1551

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6921 -84.2008 -89.1917 -7.0201 -0.0136 2.6530

JOB |

Energies

Energy Value Units
SCF Done: -693.365816096 Eh
Zero-point correction 0.207837 Eh
Thermal correction to Energy 0.222701 Eh
Thermal correction to Enthalpy 0.223645 Eh
Thermal correction to Gibbs Free Energy 0.165655 Eh
Sum of electronic and zero-point Energies -693.157979 Eh
Sum of electronic and thermal Energies -693.143115 Eh
Sum of electronic and thermal Enthalpies -693.142171 Eh
Sum of electronic and thermal Free Energies -693.200161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6987 2.6035 -0.5396 3.1551

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2029 -83.4044 -89.3507 6.8396 -0.2819 2.4430

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