GENERAL INFO

Title: 000206788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2
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: -767.072718570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9799 2.2303 1.9196 3.5467

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2841 -106.5911 -109.4860 -3.0065 2.0140 -3.3237

JOB |

Energies

Energy Value Units
SCF Done: -767.072703785 Eh
Zero-point correction 0.308217 Eh
Thermal correction to Energy 0.324207 Eh
Thermal correction to Enthalpy 0.325152 Eh
Thermal correction to Gibbs Free Energy 0.262017 Eh
Sum of electronic and zero-point Energies -766.764486 Eh
Sum of electronic and thermal Energies -766.748496 Eh
Sum of electronic and thermal Enthalpies -766.747552 Eh
Sum of electronic and thermal Free Energies -766.810687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9685 2.0735 2.0983 3.5465

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0526 -106.2721 -110.3189 -3.2732 1.6407 -3.0498

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