GENERAL INFO

Title: 000053113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 19 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: -1682.38997449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4202 3.0258 -3.6584 5.3289

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8261 -180.4182 -168.2043 1.0570 -2.1199 -5.8205

JOB |

Energies

Energy Value Units
SCF Done: -1682.38984477 Eh
Zero-point correction 0.369283 Eh
Thermal correction to Energy 0.395112 Eh
Thermal correction to Enthalpy 0.396056 Eh
Thermal correction to Gibbs Free Energy 0.310361 Eh
Sum of electronic and zero-point Energies -1682.020561 Eh
Sum of electronic and thermal Energies -1681.994733 Eh
Sum of electronic and thermal Enthalpies -1681.993788 Eh
Sum of electronic and thermal Free Energies -1682.079483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6832 5.2338 0.7258 5.3279

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1713 -165.6069 -179.6957 3.2113 -2.1144 6.0401

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