GENERAL INFO

Title: 000127006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 Cl 1 N 1 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: -1398.03339288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1415 3.1278 2.4788 4.5292

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8374 -125.8395 -137.4759 -4.1056 -8.2571 -13.8087

JOB |

Energies

Energy Value Units
SCF Done: -1398.03339415 Eh
Zero-point correction 0.324361 Eh
Thermal correction to Energy 0.348272 Eh
Thermal correction to Enthalpy 0.349216 Eh
Thermal correction to Gibbs Free Energy 0.266574 Eh
Sum of electronic and zero-point Energies -1397.709033 Eh
Sum of electronic and thermal Energies -1397.685122 Eh
Sum of electronic and thermal Enthalpies -1397.684178 Eh
Sum of electronic and thermal Free Energies -1397.766820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4154 3.4281 -1.7099 4.5288

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3644 -130.8474 -132.2607 5.3759 -6.4427 14.9939

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