GENERAL INFO

Title: 000058332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -1283.54210661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2096 -3.4146 -1.3014 3.6602

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7883 -111.2169 -119.9079 3.4247 -3.6671 -2.8272

JOB |

Energies

Energy Value Units
SCF Done: -1283.54209393 Eh
Zero-point correction 0.295413 Eh
Thermal correction to Energy 0.315537 Eh
Thermal correction to Enthalpy 0.316482 Eh
Thermal correction to Gibbs Free Energy 0.243915 Eh
Sum of electronic and zero-point Energies -1283.246681 Eh
Sum of electronic and thermal Energies -1283.226556 Eh
Sum of electronic and thermal Enthalpies -1283.225612 Eh
Sum of electronic and thermal Free Energies -1283.298179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2396 -3.4536 1.1876 3.6600

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6988 -109.9096 -119.7544 -3.9121 -3.6544 2.9438

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