GENERAL INFO

Title: 000055360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -887.467340950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0813 -0.6857 1.0534 1.6580

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6499 -103.7452 -108.1417 5.3875 10.6376 -0.6498

JOB |

Energies

Energy Value Units
SCF Done: -887.467375951 Eh
Zero-point correction 0.319215 Eh
Thermal correction to Energy 0.339340 Eh
Thermal correction to Enthalpy 0.340285 Eh
Thermal correction to Gibbs Free Energy 0.268348 Eh
Sum of electronic and zero-point Energies -887.148161 Eh
Sum of electronic and thermal Energies -887.128036 Eh
Sum of electronic and thermal Enthalpies -887.127091 Eh
Sum of electronic and thermal Free Energies -887.199028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8505 0.7769 -1.1928 1.6582

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6983 -108.5190 -107.1333 -11.4394 -7.9931 -2.5720

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