GENERAL INFO

Title: 000266685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19ClN2O
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: -1340.88064009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9304 3.5136 1.4675 4.8048

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9217 -127.5223 -138.8754 9.9051 12.5460 -2.9337

JOB |

Energies

Energy Value Units
SCF Done: -1340.88054091 Eh
Zero-point correction 0.330485 Eh
Thermal correction to Energy 0.349725 Eh
Thermal correction to Enthalpy 0.350669 Eh
Thermal correction to Gibbs Free Energy 0.280937 Eh
Sum of electronic and zero-point Energies -1340.550056 Eh
Sum of electronic and thermal Energies -1340.530816 Eh
Sum of electronic and thermal Enthalpies -1340.529872 Eh
Sum of electronic and thermal Free Energies -1340.599604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8905 -2.8553 -2.5646 4.8047

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2487 -137.2500 -127.5200 14.6066 6.6183 1.5408

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