GENERAL INFO

Title: 000153934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97970
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: -767.052162907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4677 1.4922 0.7477 1.7333

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7475 -101.0438 -111.3183 2.5987 -1.3707 -0.5381

JOB |

Energies

Energy Value Units
SCF Done: -767.052089092 Eh
Zero-point correction 0.310046 Eh
Thermal correction to Energy 0.324694 Eh
Thermal correction to Enthalpy 0.325638 Eh
Thermal correction to Gibbs Free Energy 0.269014 Eh
Sum of electronic and zero-point Energies -766.742043 Eh
Sum of electronic and thermal Energies -766.727395 Eh
Sum of electronic and thermal Enthalpies -766.726451 Eh
Sum of electronic and thermal Free Energies -766.783075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3813 1.5174 0.7456 1.7332

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4081 -101.6456 -111.3633 2.9259 -1.3896 -0.5633

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