GENERAL INFO

Title: 000089514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 Cl 1 N 1 O 1
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: -1096.46031753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1470 -1.4363 -0.5922 3.5096

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8215 -106.7254 -103.2420 2.2262 -1.9133 7.4553

JOB |

Energies

Energy Value Units
SCF Done: -1096.46020374 Eh
Zero-point correction 0.302736 Eh
Thermal correction to Energy 0.320833 Eh
Thermal correction to Enthalpy 0.321777 Eh
Thermal correction to Gibbs Free Energy 0.254618 Eh
Sum of electronic and zero-point Energies -1096.157468 Eh
Sum of electronic and thermal Energies -1096.139371 Eh
Sum of electronic and thermal Enthalpies -1096.138426 Eh
Sum of electronic and thermal Free Energies -1096.205586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1601 1.5238 -0.1114 3.5101

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7369 -103.4579 -106.2507 2.5028 1.9236 -7.5063

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