GENERAL INFO

Title: 000105056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -925.555676260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0349 1.5863 -1.3659 3.6868

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8382 -116.2259 -113.6846 -6.4921 3.5905 9.1708

JOB |

Energies

Energy Value Units
SCF Done: -925.555650194 Eh
Zero-point correction 0.329887 Eh
Thermal correction to Energy 0.348450 Eh
Thermal correction to Enthalpy 0.349394 Eh
Thermal correction to Gibbs Free Energy 0.282576 Eh
Sum of electronic and zero-point Energies -925.225763 Eh
Sum of electronic and thermal Energies -925.207200 Eh
Sum of electronic and thermal Enthalpies -925.206256 Eh
Sum of electronic and thermal Free Energies -925.273074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0102 -1.6310 -1.3678 3.6868

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5252 -117.8323 -112.1027 -7.2666 -1.9235 -8.5931

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