GENERAL INFO

Title: 000073115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -973.196144622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9841 0.1057 0.8497 3.1045

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3436 -113.6525 -107.1878 -3.0084 -0.5129 -3.5154

JOB |

Energies

Energy Value Units
SCF Done: -973.196157272 Eh
Zero-point correction 0.233865 Eh
Thermal correction to Energy 0.251449 Eh
Thermal correction to Enthalpy 0.252394 Eh
Thermal correction to Gibbs Free Energy 0.187386 Eh
Sum of electronic and zero-point Energies -972.962293 Eh
Sum of electronic and thermal Energies -972.944708 Eh
Sum of electronic and thermal Enthalpies -972.943764 Eh
Sum of electronic and thermal Free Energies -973.008771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0011 0.0062 0.7953 3.1047

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6687 -113.3574 -107.5894 -3.2393 0.9078 3.8926

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