GENERAL INFO

Title: 000274210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18ClNO3
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: -1283.57091069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4572 -5.2521 1.8555 7.1340

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9041 -119.6952 -127.8950 -4.2161 7.8655 2.6330

JOB |

Energies

Energy Value Units
SCF Done: -1283.57091821 Eh
Zero-point correction 0.293547 Eh
Thermal correction to Energy 0.313994 Eh
Thermal correction to Enthalpy 0.314938 Eh
Thermal correction to Gibbs Free Energy 0.242741 Eh
Sum of electronic and zero-point Energies -1283.277371 Eh
Sum of electronic and thermal Energies -1283.256924 Eh
Sum of electronic and thermal Enthalpies -1283.255980 Eh
Sum of electronic and thermal Free Energies -1283.328178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4640 5.4978 -0.8618 7.1342

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2819 -121.7995 -124.9399 -7.3706 -4.6693 -5.4670

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