GENERAL INFO

Title: 000124655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -651.672824945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1148 -0.4333 -0.6021 1.3390

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0686 -93.4839 -92.3291 0.1433 -0.8872 -7.5029

JOB |

Energies

Energy Value Units
SCF Done: -651.672865165 Eh
Zero-point correction 0.267549 Eh
Thermal correction to Energy 0.281233 Eh
Thermal correction to Enthalpy 0.282177 Eh
Thermal correction to Gibbs Free Energy 0.225599 Eh
Sum of electronic and zero-point Energies -651.405316 Eh
Sum of electronic and thermal Energies -651.391632 Eh
Sum of electronic and thermal Enthalpies -651.390688 Eh
Sum of electronic and thermal Free Energies -651.447266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1103 -0.0822 -0.7436 1.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8970 -87.3525 -98.4490 -0.1011 -0.5521 -5.1245

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