GENERAL INFO

Title: 000243972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H29NO
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: -679.947614385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7355 3.1192 1.6173 4.4529

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2982 -113.0760 -103.1052 -8.1280 0.6553 -5.7568

JOB |

Energies

Energy Value Units
SCF Done: -679.947607354 Eh
Zero-point correction 0.406945 Eh
Thermal correction to Energy 0.428399 Eh
Thermal correction to Enthalpy 0.429344 Eh
Thermal correction to Gibbs Free Energy 0.353061 Eh
Sum of electronic and zero-point Energies -679.540662 Eh
Sum of electronic and thermal Energies -679.519208 Eh
Sum of electronic and thermal Enthalpies -679.518264 Eh
Sum of electronic and thermal Free Energies -679.594547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7502 -3.0406 1.7373 4.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4335 -112.8319 -103.6189 -8.3602 -0.2506 6.2700

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