GENERAL INFO

Title: 000024183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -613.647353636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8508 1.8707 0.7850 2.7462

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7280 -75.6753 -95.2952 1.5428 -1.4139 0.8510

JOB |

Energies

Energy Value Units
SCF Done: -613.647337927 Eh
Zero-point correction 0.262963 Eh
Thermal correction to Energy 0.275660 Eh
Thermal correction to Enthalpy 0.276604 Eh
Thermal correction to Gibbs Free Energy 0.224381 Eh
Sum of electronic and zero-point Energies -613.384375 Eh
Sum of electronic and thermal Energies -613.371678 Eh
Sum of electronic and thermal Enthalpies -613.370734 Eh
Sum of electronic and thermal Free Energies -613.422957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8392 1.8999 -0.7410 2.7462

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2521 -75.6964 -95.3889 -1.9395 -1.0857 -0.6745

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