GENERAL INFO

Title: 000110947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 F 1 N 1 O 3
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: -884.169564225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2958 3.0825 -3.5959 5.2633

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8657 -100.6585 -103.3636 -0.5766 -9.9103 2.1594

JOB |

Energies

Energy Value Units
SCF Done: -884.169522606 Eh
Zero-point correction 0.268546 Eh
Thermal correction to Energy 0.287105 Eh
Thermal correction to Enthalpy 0.288050 Eh
Thermal correction to Gibbs Free Energy 0.218651 Eh
Sum of electronic and zero-point Energies -883.900976 Eh
Sum of electronic and thermal Energies -883.882417 Eh
Sum of electronic and thermal Enthalpies -883.881473 Eh
Sum of electronic and thermal Free Energies -883.950871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3940 1.8120 4.3231 5.2634

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0810 -100.7928 -105.3610 4.7118 -10.1028 -0.8748

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