GENERAL INFO

Title: 000126739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -767.058595403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1063 -2.7814 0.1775 2.9986

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4199 -96.6082 -120.8125 -3.9113 4.3821 -0.4671

JOB |

Energies

Energy Value Units
SCF Done: -767.058611609 Eh
Zero-point correction 0.307483 Eh
Thermal correction to Energy 0.323870 Eh
Thermal correction to Enthalpy 0.324815 Eh
Thermal correction to Gibbs Free Energy 0.261452 Eh
Sum of electronic and zero-point Energies -766.751129 Eh
Sum of electronic and thermal Energies -766.734741 Eh
Sum of electronic and thermal Enthalpies -766.733797 Eh
Sum of electronic and thermal Free Energies -766.797159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1566 -2.7611 0.1743 2.9986

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3891 -97.0511 -120.8445 -3.9709 4.3526 -0.3738

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