GENERAL INFO

Title: 000293210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20ClNO
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: -1172.61525641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4127 -1.2451 4.1601 4.9676

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7858 -112.9351 -112.9990 14.3153 -1.7398 4.3789

JOB |

Energies

Energy Value Units
SCF Done: -1172.61533363 Eh
Zero-point correction 0.312399 Eh
Thermal correction to Energy 0.332522 Eh
Thermal correction to Enthalpy 0.333466 Eh
Thermal correction to Gibbs Free Energy 0.262715 Eh
Sum of electronic and zero-point Energies -1172.302934 Eh
Sum of electronic and thermal Energies -1172.282812 Eh
Sum of electronic and thermal Enthalpies -1172.281867 Eh
Sum of electronic and thermal Free Energies -1172.352619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7429 1.8534 3.7030 4.9670

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0657 -113.7430 -110.5121 14.5124 -2.5272 -2.1481

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