GENERAL INFO

Title: 000243405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21ClO2
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: -1041.43334801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9414 2.2503 0.0581 2.4400

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7877 -94.1193 -99.9098 5.5674 1.7615 1.3300

JOB |

Energies

Energy Value Units
SCF Done: -1041.43334128 Eh
Zero-point correction 0.302058 Eh
Thermal correction to Energy 0.319974 Eh
Thermal correction to Enthalpy 0.320918 Eh
Thermal correction to Gibbs Free Energy 0.253915 Eh
Sum of electronic and zero-point Energies -1041.131284 Eh
Sum of electronic and thermal Energies -1041.113368 Eh
Sum of electronic and thermal Enthalpies -1041.112423 Eh
Sum of electronic and thermal Free Energies -1041.179427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0197 -1.6564 -1.4732 2.4400

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0178 -95.2455 -97.9639 -4.4135 -3.7720 3.4515

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