GENERAL INFO

Title: 000275438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2
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: -805.123660492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1907 -2.7213 0.1266 2.7309

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1304 -104.5716 -115.1812 -9.8860 -7.8105 2.1397

JOB |

Energies

Energy Value Units
SCF Done: -805.123662040 Eh
Zero-point correction 0.314440 Eh
Thermal correction to Energy 0.330485 Eh
Thermal correction to Enthalpy 0.331429 Eh
Thermal correction to Gibbs Free Energy 0.269726 Eh
Sum of electronic and zero-point Energies -804.809222 Eh
Sum of electronic and thermal Energies -804.793177 Eh
Sum of electronic and thermal Enthalpies -804.792233 Eh
Sum of electronic and thermal Free Energies -804.853936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2364 2.7191 0.0711 2.7303

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8161 -105.5569 -115.8091 9.5586 8.3604 2.2290

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