GENERAL INFO

Title: 000060335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 34 N 2 O 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -812.177270206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0086 1.5050 -0.0167 1.5051

Quadrupole moment

XX YY ZZ XY XZ YZ
159.3462 -83.9346 -92.8408 0.0285 12.0915 -0.0259

JOB |

Energies

Energy Value Units
SCF Done: -812.177281658 Eh
Zero-point correction 0.477983 Eh
Thermal correction to Energy 0.502067 Eh
Thermal correction to Enthalpy 0.503011 Eh
Thermal correction to Gibbs Free Energy 0.422229 Eh
Sum of electronic and zero-point Energies -811.699299 Eh
Sum of electronic and thermal Energies -811.675214 Eh
Sum of electronic and thermal Enthalpies -811.674270 Eh
Sum of electronic and thermal Free Energies -811.755053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 1.4211 0.0054 1.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
159.4378 -83.9600 -92.9323 0.0097 11.0958 -0.0066

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