GENERAL INFO

Title: 000147145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 F 1 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: -1012.44456507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2837 1.2332 -5.3439 6.9591

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3517 -107.5913 -114.0114 -7.5215 -11.2061 -12.3797

JOB |

Energies

Energy Value Units
SCF Done: -1012.44454448 Eh
Zero-point correction 0.262593 Eh
Thermal correction to Energy 0.281233 Eh
Thermal correction to Enthalpy 0.282177 Eh
Thermal correction to Gibbs Free Energy 0.214153 Eh
Sum of electronic and zero-point Energies -1012.181951 Eh
Sum of electronic and thermal Energies -1012.163312 Eh
Sum of electronic and thermal Enthalpies -1012.162367 Eh
Sum of electronic and thermal Free Energies -1012.230391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2285 -1.3719 -5.3539 6.9589

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9355 -112.3229 -112.9932 -8.7613 8.2296 13.4743

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