GENERAL INFO

Title: 000035916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -1361.85259898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8801 1.8645 -1.6976 3.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5613 -134.3585 -127.9880 -12.2382 11.7363 1.9649

JOB |

Energies

Energy Value Units
SCF Done: -1361.85256465 Eh
Zero-point correction 0.337629 Eh
Thermal correction to Energy 0.358718 Eh
Thermal correction to Enthalpy 0.359662 Eh
Thermal correction to Gibbs Free Energy 0.285803 Eh
Sum of electronic and zero-point Energies -1361.514936 Eh
Sum of electronic and thermal Energies -1361.493847 Eh
Sum of electronic and thermal Enthalpies -1361.492903 Eh
Sum of electronic and thermal Free Energies -1361.566762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9814 2.1975 1.0664 3.1452

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8405 -133.2581 -127.1018 13.8330 7.0712 0.8538

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