GENERAL INFO

Title: 000070402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 31 N 1
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: -758.203465863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6520 -0.0180 -0.0088 1.6521

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0039 -114.1722 -124.4606 -0.1924 -0.0306 -0.0897

JOB |

Energies

Energy Value Units
SCF Done: -758.203470586 Eh
Zero-point correction 0.445247 Eh
Thermal correction to Energy 0.467954 Eh
Thermal correction to Enthalpy 0.468898 Eh
Thermal correction to Gibbs Free Energy 0.396706 Eh
Sum of electronic and zero-point Energies -757.758223 Eh
Sum of electronic and thermal Energies -757.735517 Eh
Sum of electronic and thermal Enthalpies -757.734573 Eh
Sum of electronic and thermal Free Energies -757.806764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5132 0.6618 -0.0089 1.6516

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5352 -113.7123 -124.4639 -0.8901 0.0308 -0.0082

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