GENERAL INFO

Title: 000085512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 31 N 1 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: -681.101431605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2779 1.3196 -0.5324 1.4498

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6978 -105.1399 -102.3144 15.7208 -1.4195 -1.5606

JOB |

Energies

Energy Value Units
SCF Done: -681.101432380 Eh
Zero-point correction 0.429677 Eh
Thermal correction to Energy 0.451800 Eh
Thermal correction to Enthalpy 0.452745 Eh
Thermal correction to Gibbs Free Energy 0.374908 Eh
Sum of electronic and zero-point Energies -680.671755 Eh
Sum of electronic and thermal Energies -680.649632 Eh
Sum of electronic and thermal Enthalpies -680.648688 Eh
Sum of electronic and thermal Free Energies -680.726524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2764 -1.3196 0.5332 1.4498

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6797 -105.1622 -102.3341 -15.7159 1.4302 -1.5071

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