GENERAL INFO

Title: 000210103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122550
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: -689.753774428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9148 -0.0561 -2.0504 2.2459

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8101 -98.6219 -99.7957 -5.4142 0.9887 2.1056

JOB |

Energies

Energy Value Units
SCF Done: -689.753793776 Eh
Zero-point correction 0.272588 Eh
Thermal correction to Energy 0.287059 Eh
Thermal correction to Enthalpy 0.288003 Eh
Thermal correction to Gibbs Free Energy 0.229135 Eh
Sum of electronic and zero-point Energies -689.481205 Eh
Sum of electronic and thermal Energies -689.466735 Eh
Sum of electronic and thermal Enthalpies -689.465791 Eh
Sum of electronic and thermal Free Energies -689.524659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9515 0.1271 2.0297 2.2453

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5129 -95.3677 -99.5942 5.4084 -2.4133 1.1914

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