GENERAL INFO

Title: 000068466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Cl 1 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: -1091.93748656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7692 1.6530 -2.7023 3.2598

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3743 -97.7055 -98.9583 -12.3742 0.9133 5.9813

JOB |

Energies

Energy Value Units
SCF Done: -1091.93749899 Eh
Zero-point correction 0.229849 Eh
Thermal correction to Energy 0.244878 Eh
Thermal correction to Enthalpy 0.245822 Eh
Thermal correction to Gibbs Free Energy 0.186192 Eh
Sum of electronic and zero-point Energies -1091.707650 Eh
Sum of electronic and thermal Energies -1091.692621 Eh
Sum of electronic and thermal Enthalpies -1091.691677 Eh
Sum of electronic and thermal Free Energies -1091.751307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6733 -1.4266 -2.8524 3.2596

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4086 -95.6491 -99.9481 -12.9364 -3.1606 -5.8981

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