GENERAL INFO

Title: 000003627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 Cl 1 N 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: -1306.09514270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5417 2.1553 0.2792 3.3441

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2065 -142.5516 -128.6018 -9.2026 -4.2286 0.1036

JOB |

Energies

Energy Value Units
SCF Done: -1306.09499990 Eh
Zero-point correction 0.375559 Eh
Thermal correction to Energy 0.395022 Eh
Thermal correction to Enthalpy 0.395966 Eh
Thermal correction to Gibbs Free Energy 0.326884 Eh
Sum of electronic and zero-point Energies -1305.719441 Eh
Sum of electronic and thermal Energies -1305.699978 Eh
Sum of electronic and thermal Enthalpies -1305.699033 Eh
Sum of electronic and thermal Free Energies -1305.768116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1372 1.1538 0.1170 3.3447

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4224 -135.4303 -128.9897 -6.9230 -2.8153 2.5235

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