GENERAL INFO

Title: 000208995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -848.011637776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6787 -2.2178 -0.2963 2.7972

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1347 -122.7739 -105.1278 -2.0023 -3.4521 8.6427

JOB |

Energies

Energy Value Units
SCF Done: -848.011550761 Eh
Zero-point correction 0.278603 Eh
Thermal correction to Energy 0.295978 Eh
Thermal correction to Enthalpy 0.296922 Eh
Thermal correction to Gibbs Free Energy 0.229909 Eh
Sum of electronic and zero-point Energies -847.732947 Eh
Sum of electronic and thermal Energies -847.715573 Eh
Sum of electronic and thermal Enthalpies -847.714629 Eh
Sum of electronic and thermal Free Energies -847.781642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4248 -2.4062 -0.0441 2.7968

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6133 -119.9130 -107.1198 -3.1261 -2.2563 10.4190

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