GENERAL INFO

Title: 000051629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 Cl 1 N 4 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: -1644.08610257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2020 5.0776 -2.0270 5.4710

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2129 -157.1713 -189.1128 2.2117 12.2562 -0.9887

JOB |

Energies

Energy Value Units
SCF Done: -1644.08596752 Eh
Zero-point correction 0.438576 Eh
Thermal correction to Energy 0.464038 Eh
Thermal correction to Enthalpy 0.464982 Eh
Thermal correction to Gibbs Free Energy 0.379069 Eh
Sum of electronic and zero-point Energies -1643.647392 Eh
Sum of electronic and thermal Energies -1643.621930 Eh
Sum of electronic and thermal Enthalpies -1643.620985 Eh
Sum of electronic and thermal Free Energies -1643.706898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3261 -5.2482 -1.5113 5.4712

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4902 -156.9779 -189.3745 4.2668 -11.6976 -1.8776

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