GENERAL INFO

Title: 000042902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 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: -809.900692418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7345 0.2601 -0.7041 2.8357

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9744 -113.1172 -124.7858 -4.2020 -1.0055 -2.0273

JOB |

Energies

Energy Value Units
SCF Done: -809.900692183 Eh
Zero-point correction 0.402147 Eh
Thermal correction to Energy 0.422053 Eh
Thermal correction to Enthalpy 0.422998 Eh
Thermal correction to Gibbs Free Energy 0.354622 Eh
Sum of electronic and zero-point Energies -809.498546 Eh
Sum of electronic and thermal Energies -809.478639 Eh
Sum of electronic and thermal Enthalpies -809.477695 Eh
Sum of electronic and thermal Free Energies -809.546070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7203 -0.2710 0.7536 2.8357

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1145 -113.2968 -124.7183 4.4711 0.7507 -2.1528

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