GENERAL INFO

Title: 000164190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 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: -1041.89501530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2271 -2.4600 0.6825 5.8172

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7551 -126.0764 -136.2221 8.4918 -8.9919 10.8990

JOB |

Energies

Energy Value Units
SCF Done: -1041.89494800 Eh
Zero-point correction 0.374295 Eh
Thermal correction to Energy 0.396333 Eh
Thermal correction to Enthalpy 0.397277 Eh
Thermal correction to Gibbs Free Energy 0.321038 Eh
Sum of electronic and zero-point Energies -1041.520653 Eh
Sum of electronic and thermal Energies -1041.498615 Eh
Sum of electronic and thermal Enthalpies -1041.497671 Eh
Sum of electronic and thermal Free Energies -1041.573910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1322 2.1807 -1.6545 5.8165

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4488 -121.5512 -142.5861 -4.6943 13.3070 7.9944

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