GENERAL INFO

Title: 000040318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Cl 1 N 3 O 4
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: -1389.61904528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1681 1.2306 1.8919 3.1296

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4701 -119.6870 -127.7002 -10.9427 2.2977 5.8914

JOB |

Energies

Energy Value Units
SCF Done: -1389.61901592 Eh
Zero-point correction 0.253995 Eh
Thermal correction to Energy 0.273296 Eh
Thermal correction to Enthalpy 0.274240 Eh
Thermal correction to Gibbs Free Energy 0.201544 Eh
Sum of electronic and zero-point Energies -1389.365021 Eh
Sum of electronic and thermal Energies -1389.345720 Eh
Sum of electronic and thermal Enthalpies -1389.344776 Eh
Sum of electronic and thermal Free Energies -1389.417472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6302 0.3351 1.6630 3.1299

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7579 -117.1382 -129.2165 9.8051 -5.4310 1.9759

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