GENERAL INFO

Title: 000114082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 Cl 1 N 1 O 3
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: -1509.56025937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5218 -0.0769 -1.1208 2.7608

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1741 -149.0787 -147.6650 -0.1396 12.4593 -4.2321

JOB |

Energies

Energy Value Units
SCF Done: -1509.56022652 Eh
Zero-point correction 0.287135 Eh
Thermal correction to Energy 0.307923 Eh
Thermal correction to Enthalpy 0.308867 Eh
Thermal correction to Gibbs Free Energy 0.236119 Eh
Sum of electronic and zero-point Energies -1509.273091 Eh
Sum of electronic and thermal Energies -1509.252304 Eh
Sum of electronic and thermal Enthalpies -1509.251360 Eh
Sum of electronic and thermal Free Energies -1509.324108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5250 0.7508 -0.8251 2.7604

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5949 -151.2409 -146.1884 6.9330 -10.3238 1.8304

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