GENERAL INFO

Title: 000053874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 Cl 1 N 2 O 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: -1263.54404166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9384 -1.1119 2.3618 3.2514

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0270 -122.7658 -122.0528 -0.0525 -2.7388 -4.1341

JOB |

Energies

Energy Value Units
SCF Done: -1263.54403002 Eh
Zero-point correction 0.294146 Eh
Thermal correction to Energy 0.313170 Eh
Thermal correction to Enthalpy 0.314114 Eh
Thermal correction to Gibbs Free Energy 0.243450 Eh
Sum of electronic and zero-point Energies -1263.249885 Eh
Sum of electronic and thermal Energies -1263.230860 Eh
Sum of electronic and thermal Enthalpies -1263.229916 Eh
Sum of electronic and thermal Free Energies -1263.300580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8876 -0.9173 -2.4831 3.2512

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9594 -123.4986 -121.6102 1.5057 -3.7455 3.8711

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