GENERAL INFO

Title: 000030823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 Cl 1 N 2 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: -1488.98694640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5243 1.6727 0.9849 2.4681

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4645 -134.3217 -140.5607 7.2711 -7.5264 -3.1411

JOB |

Energies

Energy Value Units
SCF Done: -1488.98693030 Eh
Zero-point correction 0.306120 Eh
Thermal correction to Energy 0.328480 Eh
Thermal correction to Enthalpy 0.329425 Eh
Thermal correction to Gibbs Free Energy 0.251897 Eh
Sum of electronic and zero-point Energies -1488.680810 Eh
Sum of electronic and thermal Energies -1488.658450 Eh
Sum of electronic and thermal Enthalpies -1488.657506 Eh
Sum of electronic and thermal Free Energies -1488.735033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6035 1.5770 1.0175 2.4685

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5065 -132.7577 -141.0497 5.5691 -7.6955 -2.8600

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