GENERAL INFO

Title: 000275641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173557
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: -767.041407608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6148 0.6391 1.0345 2.8837

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1228 -108.5490 -109.4774 1.2107 -0.1068 0.7050

JOB |

Energies

Energy Value Units
SCF Done: -767.041390653 Eh
Zero-point correction 0.304445 Eh
Thermal correction to Energy 0.321721 Eh
Thermal correction to Enthalpy 0.322665 Eh
Thermal correction to Gibbs Free Energy 0.256965 Eh
Sum of electronic and zero-point Energies -766.736946 Eh
Sum of electronic and thermal Energies -766.719670 Eh
Sum of electronic and thermal Enthalpies -766.718726 Eh
Sum of electronic and thermal Free Energies -766.784426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6059 -0.7489 0.9813 2.8835

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5185 -108.3903 -109.6552 1.2058 0.1722 -0.5798

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