GENERAL INFO

Title: 000059573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 Cl 2 N 1 O 2
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: -1517.99634702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2615 -0.4523 -0.9741 3.4337

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2590 -121.7153 -106.3681 -0.8805 -1.3743 10.6306

JOB |

Energies

Energy Value Units
SCF Done: -1517.99633764 Eh
Zero-point correction 0.303474 Eh
Thermal correction to Energy 0.323391 Eh
Thermal correction to Enthalpy 0.324335 Eh
Thermal correction to Gibbs Free Energy 0.250166 Eh
Sum of electronic and zero-point Energies -1517.692864 Eh
Sum of electronic and thermal Energies -1517.672946 Eh
Sum of electronic and thermal Enthalpies -1517.672002 Eh
Sum of electronic and thermal Free Energies -1517.746171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1833 -1.1593 -0.5563 3.4332

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2400 -123.4146 -103.0662 -4.0243 1.5619 7.5457

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