GENERAL INFO

Title: 000107261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 Cl 1 N 1
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: -903.565846698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6455 0.9033 0.3549 1.1656

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3070 -78.8394 -81.8278 5.0588 0.2352 -0.3208

JOB |

Energies

Energy Value Units
SCF Done: -903.565825821 Eh
Zero-point correction 0.216636 Eh
Thermal correction to Energy 0.229261 Eh
Thermal correction to Enthalpy 0.230205 Eh
Thermal correction to Gibbs Free Energy 0.176949 Eh
Sum of electronic and zero-point Energies -903.349190 Eh
Sum of electronic and thermal Energies -903.336565 Eh
Sum of electronic and thermal Enthalpies -903.335621 Eh
Sum of electronic and thermal Free Energies -903.388877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6436 -0.8542 -0.4628 1.1654

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1485 -78.4538 -81.9074 -5.2339 -0.8982 0.1102

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