GENERAL INFO

Title: 000047218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 1 N 2 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: -1107.96224149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7867 -1.9786 -0.2019 2.1389

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6999 -98.0957 -99.1769 0.3248 -0.7010 -0.0338

JOB |

Energies

Energy Value Units
SCF Done: -1107.96224138 Eh
Zero-point correction 0.218220 Eh
Thermal correction to Energy 0.234530 Eh
Thermal correction to Enthalpy 0.235475 Eh
Thermal correction to Gibbs Free Energy 0.172649 Eh
Sum of electronic and zero-point Energies -1107.744022 Eh
Sum of electronic and thermal Energies -1107.727711 Eh
Sum of electronic and thermal Enthalpies -1107.726767 Eh
Sum of electronic and thermal Free Energies -1107.789592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7847 -1.9895 -0.0085 2.1387

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5461 -97.4910 -99.1747 0.0803 -0.0471 0.0861

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