GENERAL INFO

Title: 000178104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -1223.35398793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0531 2.1521 1.2581 2.4934

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7089 -122.5215 -112.5852 -17.6618 3.0298 -4.7249

JOB |

Energies

Energy Value Units
SCF Done: -1223.35401979 Eh
Zero-point correction 0.259446 Eh
Thermal correction to Energy 0.276351 Eh
Thermal correction to Enthalpy 0.277295 Eh
Thermal correction to Gibbs Free Energy 0.215301 Eh
Sum of electronic and zero-point Energies -1223.094574 Eh
Sum of electronic and thermal Energies -1223.077669 Eh
Sum of electronic and thermal Enthalpies -1223.076724 Eh
Sum of electronic and thermal Free Energies -1223.138719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2024 2.1556 -1.2368 2.4934

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1506 -119.6132 -112.5602 17.8221 3.1218 4.7964

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