GENERAL INFO

Title: 000295419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H29NO2
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: -755.006405545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0876 -2.5305 0.3683 2.5586

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3934 -113.6053 -109.9927 4.0776 -2.2300 5.2417

JOB |

Energies

Energy Value Units
SCF Done: -755.006431104 Eh
Zero-point correction 0.408644 Eh
Thermal correction to Energy 0.430936 Eh
Thermal correction to Enthalpy 0.431880 Eh
Thermal correction to Gibbs Free Energy 0.355217 Eh
Sum of electronic and zero-point Energies -754.597787 Eh
Sum of electronic and thermal Energies -754.575495 Eh
Sum of electronic and thermal Enthalpies -754.574551 Eh
Sum of electronic and thermal Free Energies -754.651214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1799 2.3896 0.8961 2.5584

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4734 -110.1008 -112.6762 4.1026 1.9507 -5.4488

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