GENERAL INFO

Title: 000293543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19ClN2O
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: -1150.59874555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6655 0.6264 1.7005 1.9305

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1335 -111.0783 -104.9887 -6.9551 -5.7024 -5.5784

JOB |

Energies

Energy Value Units
SCF Done: -1150.59873111 Eh
Zero-point correction 0.299475 Eh
Thermal correction to Energy 0.318010 Eh
Thermal correction to Enthalpy 0.318955 Eh
Thermal correction to Gibbs Free Energy 0.249024 Eh
Sum of electronic and zero-point Energies -1150.299256 Eh
Sum of electronic and thermal Energies -1150.280721 Eh
Sum of electronic and thermal Enthalpies -1150.279777 Eh
Sum of electronic and thermal Free Energies -1150.349707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7539 -0.6725 -1.6453 1.9307

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0402 -111.0561 -105.6962 7.0653 6.5473 -5.7670

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