GENERAL INFO

Title: 000053534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 Cl 1 N 1 O 5
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: -1544.53571782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3516 0.5319 -3.6193 3.8999

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9673 -163.0820 -142.8042 29.2353 1.7159 -2.1134

JOB |

Energies

Energy Value Units
SCF Done: -1544.53570746 Eh
Zero-point correction 0.255500 Eh
Thermal correction to Energy 0.276569 Eh
Thermal correction to Enthalpy 0.277513 Eh
Thermal correction to Gibbs Free Energy 0.200635 Eh
Sum of electronic and zero-point Energies -1544.280208 Eh
Sum of electronic and thermal Energies -1544.259138 Eh
Sum of electronic and thermal Enthalpies -1544.258194 Eh
Sum of electronic and thermal Free Energies -1544.335073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5041 0.7418 3.5205 3.8996

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2392 -160.5881 -144.4101 -28.3048 8.5572 6.3009

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