GENERAL INFO

Title: 000099455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 F 1 N 3 O 4
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: -954.490349267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8577 2.3548 1.0037 2.6996

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4156 -123.0184 -105.5455 7.8943 0.2512 -0.0411

JOB |

Energies

Energy Value Units
SCF Done: -954.490276827 Eh
Zero-point correction 0.268585 Eh
Thermal correction to Energy 0.286772 Eh
Thermal correction to Enthalpy 0.287716 Eh
Thermal correction to Gibbs Free Energy 0.218995 Eh
Sum of electronic and zero-point Energies -954.221692 Eh
Sum of electronic and thermal Energies -954.203505 Eh
Sum of electronic and thermal Enthalpies -954.202561 Eh
Sum of electronic and thermal Free Energies -954.271281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8672 2.5329 0.3447 2.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4256 -121.7914 -106.6236 7.7560 -2.0701 4.3013

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