GENERAL INFO

Title: 000023279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16220
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: -767.065351681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2351 0.4062 0.3385 1.3435

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8855 -88.6971 -111.3252 2.5337 -4.8004 1.3965

JOB |

Energies

Energy Value Units
SCF Done: -767.065366022 Eh
Zero-point correction 0.306059 Eh
Thermal correction to Energy 0.323260 Eh
Thermal correction to Enthalpy 0.324204 Eh
Thermal correction to Gibbs Free Energy 0.258889 Eh
Sum of electronic and zero-point Energies -766.759307 Eh
Sum of electronic and thermal Energies -766.742106 Eh
Sum of electronic and thermal Enthalpies -766.741162 Eh
Sum of electronic and thermal Free Energies -766.806477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3122 0.1427 0.2517 1.3437

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6458 -89.0985 -111.3832 -0.1906 -4.6922 4.1554

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