GENERAL INFO

Title: 000060296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 Cl 1 N 2 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: -1380.07837542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2577 4.0267 -2.5829 4.9464

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9985 -151.6273 -130.9354 0.7026 -6.1916 -9.1011

JOB |

Energies

Energy Value Units
SCF Done: -1380.07827389 Eh
Zero-point correction 0.355394 Eh
Thermal correction to Energy 0.376573 Eh
Thermal correction to Enthalpy 0.377517 Eh
Thermal correction to Gibbs Free Energy 0.304131 Eh
Sum of electronic and zero-point Energies -1379.722880 Eh
Sum of electronic and thermal Energies -1379.701701 Eh
Sum of electronic and thermal Enthalpies -1379.700756 Eh
Sum of electronic and thermal Free Energies -1379.774143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5597 -4.1852 -2.1261 4.9466

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3084 -148.6321 -133.5464 2.5989 7.0072 10.7782

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