GENERAL INFO

Title: 000003964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 Cl 1 N 3 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: -1394.89510876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7144 0.2568 0.5038 1.8052

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0121 -139.5961 -145.7730 -7.5457 -0.0193 -9.9920

JOB |

Energies

Energy Value Units
SCF Done: -1394.89510895 Eh
Zero-point correction 0.323525 Eh
Thermal correction to Energy 0.343079 Eh
Thermal correction to Enthalpy 0.344023 Eh
Thermal correction to Gibbs Free Energy 0.275142 Eh
Sum of electronic and zero-point Energies -1394.571584 Eh
Sum of electronic and thermal Energies -1394.552030 Eh
Sum of electronic and thermal Enthalpies -1394.551086 Eh
Sum of electronic and thermal Free Energies -1394.619967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7186 0.2977 -0.4666 1.8055

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6049 -140.8172 -144.9538 8.0091 -0.1511 10.2621

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