GENERAL INFO

Title: 000250521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H25NO
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: -601.396200610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6040 -0.8296 0.2089 1.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2835 -89.3625 -85.7217 1.7403 -0.1260 2.1435

JOB |

Energies

Energy Value Units
SCF Done: -601.396155650 Eh
Zero-point correction 0.353666 Eh
Thermal correction to Energy 0.370412 Eh
Thermal correction to Enthalpy 0.371356 Eh
Thermal correction to Gibbs Free Energy 0.307332 Eh
Sum of electronic and zero-point Energies -601.042489 Eh
Sum of electronic and thermal Energies -601.025743 Eh
Sum of electronic and thermal Enthalpies -601.024799 Eh
Sum of electronic and thermal Free Energies -601.088824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5924 0.8388 -0.2536 1.8176

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3847 -89.0393 -86.1256 -2.0685 -0.0009 2.4108

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