GENERAL INFO

Title: 000055027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -537.509019262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0078 -0.7365 -0.9986 1.5985

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4189 -78.7192 -75.8574 -0.2546 2.7526 1.1585

JOB |

Energies

Energy Value Units
SCF Done: -537.509029524 Eh
Zero-point correction 0.248030 Eh
Thermal correction to Energy 0.261104 Eh
Thermal correction to Enthalpy 0.262048 Eh
Thermal correction to Gibbs Free Energy 0.206856 Eh
Sum of electronic and zero-point Energies -537.261000 Eh
Sum of electronic and thermal Energies -537.247926 Eh
Sum of electronic and thermal Enthalpies -537.246982 Eh
Sum of electronic and thermal Free Energies -537.302174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9911 0.7001 1.0409 1.5987

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5745 -78.9041 -75.6998 0.1375 -2.5788 1.0361

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