GENERAL INFO

Title: 000116838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 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: -749.865311927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4086 -1.5681 0.3234 2.1325

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6874 -98.7147 -118.1977 -2.2846 3.7196 0.4669

JOB |

Energies

Energy Value Units
SCF Done: -749.865327642 Eh
Zero-point correction 0.295654 Eh
Thermal correction to Energy 0.311878 Eh
Thermal correction to Enthalpy 0.312822 Eh
Thermal correction to Gibbs Free Energy 0.251697 Eh
Sum of electronic and zero-point Energies -749.569674 Eh
Sum of electronic and thermal Energies -749.553449 Eh
Sum of electronic and thermal Enthalpies -749.552505 Eh
Sum of electronic and thermal Free Energies -749.613631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4298 1.5691 0.2042 2.1326

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8275 -98.9162 -118.2210 -2.2834 -3.1356 -1.7350

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