GENERAL INFO

Title: 000159293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96526
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: -689.762534946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9604 2.4002 0.0611 2.5860

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7465 -90.2191 -100.5709 2.5550 0.3133 -0.0432

JOB |

Energies

Energy Value Units
SCF Done: -689.762535372 Eh
Zero-point correction 0.269560 Eh
Thermal correction to Energy 0.284174 Eh
Thermal correction to Enthalpy 0.285119 Eh
Thermal correction to Gibbs Free Energy 0.225492 Eh
Sum of electronic and zero-point Energies -689.492975 Eh
Sum of electronic and thermal Energies -689.478361 Eh
Sum of electronic and thermal Enthalpies -689.477417 Eh
Sum of electronic and thermal Free Energies -689.537043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9491 2.4047 0.0632 2.5859

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7680 -90.3380 -100.5704 2.5511 0.3248 -0.0328

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