GENERAL INFO

Title: 000002798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 37 Cl 1 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1335.70736874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0721 7.7402 -0.7475 11.9487

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2333 -121.1602 -137.9022 -4.0600 -6.5786 -4.1785

JOB |

Energies

Energy Value Units
SCF Done: -1335.70726173 Eh
Zero-point correction 0.537973 Eh
Thermal correction to Energy 0.566003 Eh
Thermal correction to Enthalpy 0.566947 Eh
Thermal correction to Gibbs Free Energy 0.473129 Eh
Sum of electronic and zero-point Energies -1335.169289 Eh
Sum of electronic and thermal Energies -1335.141259 Eh
Sum of electronic and thermal Enthalpies -1335.140314 Eh
Sum of electronic and thermal Free Energies -1335.234133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7233 7.8240 0.1835 12.4816

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3526 -119.8308 -138.4074 -4.4716 -6.6670 -2.3509

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