GENERAL INFO

Title: 000022005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -690.987838959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1682 -4.1150 0.4290 4.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1803 -92.3468 -105.8051 0.2166 1.9091 0.4689

JOB |

Energies

Energy Value Units
SCF Done: -690.987824885 Eh
Zero-point correction 0.296248 Eh
Thermal correction to Energy 0.311390 Eh
Thermal correction to Enthalpy 0.312334 Eh
Thermal correction to Gibbs Free Energy 0.254726 Eh
Sum of electronic and zero-point Energies -690.691577 Eh
Sum of electronic and thermal Energies -690.676435 Eh
Sum of electronic and thermal Enthalpies -690.675490 Eh
Sum of electronic and thermal Free Energies -690.733099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1198 4.1265 0.3211 4.1407

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2080 -92.9238 -105.7738 -0.0828 -1.9497 -0.9053

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