GENERAL INFO

Title: 000278545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N2
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: -808.660023338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3309 -0.3585 -0.3089 1.4125

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8001 -112.1849 -127.2904 4.6705 0.3567 0.1575

JOB |

Energies

Energy Value Units
SCF Done: -808.660024505 Eh
Zero-point correction 0.376983 Eh
Thermal correction to Energy 0.396991 Eh
Thermal correction to Enthalpy 0.397935 Eh
Thermal correction to Gibbs Free Energy 0.325105 Eh
Sum of electronic and zero-point Energies -808.283042 Eh
Sum of electronic and thermal Energies -808.263034 Eh
Sum of electronic and thermal Enthalpies -808.262090 Eh
Sum of electronic and thermal Free Energies -808.334920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3442 0.3723 -0.2229 1.4125

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9077 -112.2207 -127.2714 4.5122 0.6062 0.5346

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