GENERAL INFO

Title: 000117951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 32 N 2 O 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: -736.369958441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3575 -2.7948 1.2779 3.0938

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3531 -112.8546 -106.5385 11.0159 -11.5926 3.6300

JOB |

Energies

Energy Value Units
SCF Done: -736.369835590 Eh
Zero-point correction 0.444909 Eh
Thermal correction to Energy 0.467047 Eh
Thermal correction to Enthalpy 0.467991 Eh
Thermal correction to Gibbs Free Energy 0.390155 Eh
Sum of electronic and zero-point Energies -735.924927 Eh
Sum of electronic and thermal Energies -735.902789 Eh
Sum of electronic and thermal Enthalpies -735.901845 Eh
Sum of electronic and thermal Free Energies -735.979680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3758 -2.6411 -1.5668 3.0938

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1526 -112.1822 -107.5241 -9.5965 -12.6066 -4.3484

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