GENERAL INFO

Title: 000027295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 F 3 N 2 O 5
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: -1283.10721923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9202 2.1411 -2.1261 3.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5636 -142.2202 -126.8848 -9.2081 -7.1266 0.9819

JOB |

Energies

Energy Value Units
SCF Done: -1283.10721674 Eh
Zero-point correction 0.186609 Eh
Thermal correction to Energy 0.206288 Eh
Thermal correction to Enthalpy 0.207232 Eh
Thermal correction to Gibbs Free Energy 0.133836 Eh
Sum of electronic and zero-point Energies -1282.920607 Eh
Sum of electronic and thermal Energies -1282.900929 Eh
Sum of electronic and thermal Enthalpies -1282.899985 Eh
Sum of electronic and thermal Free Energies -1282.973380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9219 -2.0667 2.1970 3.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7417 -142.3125 -127.1064 9.4971 7.5318 1.3090

Report data Creative Commons License
This HTML file Creative Commons License