GENERAL INFO

Title: 000094142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -772.872288148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8640 0.4643 -0.0050 6.8797

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7287 -90.6532 -114.0642 -0.3299 -0.0157 -0.1432

JOB |

Energies

Energy Value Units
SCF Done: -772.872292987 Eh
Zero-point correction 0.274317 Eh
Thermal correction to Energy 0.291141 Eh
Thermal correction to Enthalpy 0.292086 Eh
Thermal correction to Gibbs Free Energy 0.228095 Eh
Sum of electronic and zero-point Energies -772.597976 Eh
Sum of electronic and thermal Energies -772.581152 Eh
Sum of electronic and thermal Enthalpies -772.580207 Eh
Sum of electronic and thermal Free Energies -772.644198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8673 0.4133 0.0058 6.8797

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1246 -90.6544 -114.0650 -0.3981 0.0094 0.0000

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