GENERAL INFO

Title: 000026935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -689.747338767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4813 0.4250 2.4495 4.2778

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5352 -89.9372 -102.1171 -1.2962 -5.7609 -1.9967

JOB |

Energies

Energy Value Units
SCF Done: -689.747295553 Eh
Zero-point correction 0.272813 Eh
Thermal correction to Energy 0.287372 Eh
Thermal correction to Enthalpy 0.288316 Eh
Thermal correction to Gibbs Free Energy 0.227545 Eh
Sum of electronic and zero-point Energies -689.474482 Eh
Sum of electronic and thermal Energies -689.459924 Eh
Sum of electronic and thermal Enthalpies -689.458980 Eh
Sum of electronic and thermal Free Energies -689.519750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5226 0.1496 2.4228 4.2780

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3723 -89.8592 -102.7056 -1.1646 -5.4135 -1.6330

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