GENERAL INFO

Title: 000259362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17N
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: -749.830861575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5829 0.0615 0.0805 6.5837

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3122 -110.3675 -109.5392 1.9900 -0.1252 -11.3485

JOB |

Energies

Energy Value Units
SCF Done: -749.830824176 Eh
Zero-point correction 0.295170 Eh
Thermal correction to Energy 0.311744 Eh
Thermal correction to Enthalpy 0.312688 Eh
Thermal correction to Gibbs Free Energy 0.249384 Eh
Sum of electronic and zero-point Energies -749.535654 Eh
Sum of electronic and thermal Energies -749.519080 Eh
Sum of electronic and thermal Enthalpies -749.518136 Eh
Sum of electronic and thermal Free Energies -749.581440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5826 0.1180 -0.0643 6.5839

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9085 -98.5866 -121.2955 1.5622 -0.1176 -1.0285

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