GENERAL INFO

Title: 000042024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 Cl 1 N 1 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: -1396.81330178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1454 -1.3071 1.3769 3.6740

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7434 -126.3169 -132.8710 2.1002 -6.0129 0.2849

JOB |

Energies

Energy Value Units
SCF Done: -1396.81327393 Eh
Zero-point correction 0.303418 Eh
Thermal correction to Energy 0.325763 Eh
Thermal correction to Enthalpy 0.326707 Eh
Thermal correction to Gibbs Free Energy 0.250319 Eh
Sum of electronic and zero-point Energies -1396.509856 Eh
Sum of electronic and thermal Energies -1396.487511 Eh
Sum of electronic and thermal Enthalpies -1396.486567 Eh
Sum of electronic and thermal Free Energies -1396.562955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3222 -1.3820 0.7395 3.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8999 -126.2913 -134.0062 2.9019 -2.6008 1.4239

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