GENERAL INFO

Title: 000060305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45689
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: -767.052329324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2325 -1.0164 -0.3253 1.0922

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9176 -106.7848 -115.0067 0.4797 -2.1717 -3.1754

JOB |

Energies

Energy Value Units
SCF Done: -767.052320646 Eh
Zero-point correction 0.305602 Eh
Thermal correction to Energy 0.322279 Eh
Thermal correction to Enthalpy 0.323224 Eh
Thermal correction to Gibbs Free Energy 0.260670 Eh
Sum of electronic and zero-point Energies -766.746718 Eh
Sum of electronic and thermal Energies -766.730041 Eh
Sum of electronic and thermal Enthalpies -766.729097 Eh
Sum of electronic and thermal Free Energies -766.791651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1646 -1.0452 0.2697 1.0919

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8699 -107.2242 -114.6676 0.5665 -2.4279 3.4896

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