GENERAL INFO

Title: 000177041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -752.217257141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0287 -0.3076 -0.8654 0.9189

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2375 -115.7890 -104.8607 -1.3004 1.5269 2.8598

JOB |

Energies

Energy Value Units
SCF Done: -752.217179305 Eh
Zero-point correction 0.342055 Eh
Thermal correction to Energy 0.358438 Eh
Thermal correction to Enthalpy 0.359383 Eh
Thermal correction to Gibbs Free Energy 0.295797 Eh
Sum of electronic and zero-point Energies -751.875124 Eh
Sum of electronic and thermal Energies -751.858741 Eh
Sum of electronic and thermal Enthalpies -751.857797 Eh
Sum of electronic and thermal Free Energies -751.921383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0097 -0.8744 -0.2822 0.9188

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1323 -106.2067 -114.5880 0.5775 1.9132 4.5084

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