GENERAL INFO

Title: 000221146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H29NO
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: -717.978720602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6105 3.4904 -1.1682 4.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7664 -113.3604 -106.0252 -14.2630 3.4147 1.8296

JOB |

Energies

Energy Value Units
SCF Done: -717.978712943 Eh
Zero-point correction 0.411157 Eh
Thermal correction to Energy 0.433602 Eh
Thermal correction to Enthalpy 0.434547 Eh
Thermal correction to Gibbs Free Energy 0.355658 Eh
Sum of electronic and zero-point Energies -717.567556 Eh
Sum of electronic and thermal Energies -717.545111 Eh
Sum of electronic and thermal Enthalpies -717.544166 Eh
Sum of electronic and thermal Free Energies -717.623055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6271 3.4256 1.3261 4.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7784 -113.2707 -106.3637 13.8672 3.8904 -2.4017

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