GENERAL INFO

Title: 000117928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 2
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: -805.118489120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1397 -0.6692 1.0122 1.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9003 -111.2945 -120.4713 -4.2248 6.5434 -0.5857

JOB |

Energies

Energy Value Units
SCF Done: -805.118458074 Eh
Zero-point correction 0.312524 Eh
Thermal correction to Energy 0.329681 Eh
Thermal correction to Enthalpy 0.330625 Eh
Thermal correction to Gibbs Free Energy 0.262022 Eh
Sum of electronic and zero-point Energies -804.805934 Eh
Sum of electronic and thermal Energies -804.788777 Eh
Sum of electronic and thermal Enthalpies -804.787833 Eh
Sum of electronic and thermal Free Energies -804.856436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1221 1.0328 0.6410 1.2217

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1172 -112.1621 -119.3346 -6.8198 -4.2040 -3.0148

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