GENERAL INFO

Title: 000118204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -982.062046901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9162 2.4544 -0.1640 3.1181

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5669 -94.2858 -92.0237 -10.7977 -1.1545 3.9809

JOB |

Energies

Energy Value Units
SCF Done: -982.061960631 Eh
Zero-point correction 0.272447 Eh
Thermal correction to Energy 0.287864 Eh
Thermal correction to Enthalpy 0.288808 Eh
Thermal correction to Gibbs Free Energy 0.226671 Eh
Sum of electronic and zero-point Energies -981.789514 Eh
Sum of electronic and thermal Energies -981.774097 Eh
Sum of electronic and thermal Enthalpies -981.773152 Eh
Sum of electronic and thermal Free Energies -981.835289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1423 2.2539 0.2308 3.1181

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9732 -91.5883 -92.2930 8.2557 -0.5176 -4.1483

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