GENERAL INFO

Title: 000224414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14ClNO4
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: -1356.34240565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0695 1.9112 -1.0174 2.1663

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9081 -114.6306 -125.4263 14.1541 6.3609 2.3363

JOB |

Energies

Energy Value Units
SCF Done: -1356.34235305 Eh
Zero-point correction 0.253207 Eh
Thermal correction to Energy 0.272598 Eh
Thermal correction to Enthalpy 0.273542 Eh
Thermal correction to Gibbs Free Energy 0.203686 Eh
Sum of electronic and zero-point Energies -1356.089147 Eh
Sum of electronic and thermal Energies -1356.069755 Eh
Sum of electronic and thermal Enthalpies -1356.068811 Eh
Sum of electronic and thermal Free Energies -1356.138667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3014 1.8895 1.0151 2.1660

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9087 -117.2184 -125.7842 -12.3546 6.0182 -0.8585

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