GENERAL INFO

Title: 000261300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H27NO
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: -640.609605497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6915 -0.4490 -0.6851 1.0720

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6554 -93.8215 -98.0139 -1.3502 -5.2387 1.1806

JOB |

Energies

Energy Value Units
SCF Done: -640.609605823 Eh
Zero-point correction 0.377045 Eh
Thermal correction to Energy 0.397325 Eh
Thermal correction to Enthalpy 0.398269 Eh
Thermal correction to Gibbs Free Energy 0.324441 Eh
Sum of electronic and zero-point Energies -640.232561 Eh
Sum of electronic and thermal Energies -640.212281 Eh
Sum of electronic and thermal Enthalpies -640.211336 Eh
Sum of electronic and thermal Free Energies -640.285165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7172 -0.4340 0.6680 1.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9503 -93.5640 -98.0898 1.5996 -5.1532 -1.3113

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