GENERAL INFO

Title: 000118038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 F 1 N 2 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: -982.006137387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8746 -2.2676 -5.9374 6.6264

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2510 -123.2196 -120.6076 1.6799 10.7751 2.3986

JOB |

Energies

Energy Value Units
SCF Done: -982.006132773 Eh
Zero-point correction 0.363973 Eh
Thermal correction to Energy 0.386475 Eh
Thermal correction to Enthalpy 0.387419 Eh
Thermal correction to Gibbs Free Energy 0.310198 Eh
Sum of electronic and zero-point Energies -981.642160 Eh
Sum of electronic and thermal Energies -981.619658 Eh
Sum of electronic and thermal Enthalpies -981.618714 Eh
Sum of electronic and thermal Free Energies -981.695935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3117 -1.7678 -6.2502 6.6265

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9985 -124.0842 -122.4095 0.4168 10.8528 0.8005

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